The CRYST1 cell dimensions

A = 47.100 B = 51.100 C = 70.740 Alpha= 100.540 Beta= 83.790 Gamma= 101.640

The CRYST1 cell dimensions

A = 47.100 B = 51.100 C = 70.740 Alpha= 100.540 Beta= 83.790 Gamma= 101.640

Dimensions of a reduced cell

A = 47.100 B = 51.100 C = 70.740 Alpha= 79.460 Beta= 83.790 Gamma= 78.360

Dimensions of the conventional cell

A = 47.100 B = 51.100 C = 70.740 Alpha= 79.460 Beta= 83.790 Gamma= 78.360

Transformation to conventional cell

| -1.000000 0.000000 0.000000| | 0.000000 1.000000 0.000000| | 0.000000 0.000000 -1.000000|

HEADER GLYCOSYLTRANSFERASE 07-JUN-95 1XYZ A COMMON PROTEIN FOLD AND SIMILAR ACTIVE SITE IN TWO DISTINCT FAMILIES OF BETA-GLYCANASES GLYCOSYL HYDROLASE, XYLANASE, FAMILY F/10 OF GLYCOSYL HYDROLASES, CLOSTRIDIUM THERMOCELLUM, GLYCOSYLTRANSFERASE JRNL R.DOMINGUEZ,H.SOUCHON,S.SPINELLI,Z.DAUTER, JRNL K.S.WILSON,S.CHAUVAUX,P.BEGUIN,P.M.ALZARI JRNL A COMMON PROTEIN FOLD AND SIMILAR ACTIVE SITE IN JRNL TWO DISTINCT FAMILIES OF BETA-GLYCANASES. JRNL REF NAT.STRUCT.BIOL. V. 2 569 1995 JRNL REFN ISSN 1072-8368 JRNL PMID 7664125 JRNL DOI 10.1038/NSB0795-569

Chain identifiers of the two chains: A and B

All-atom RMS fit for the two chains : 0.629

CA-only RMS fit for the two chains : 0.286

Chain identifiers of the two chains: A and B

Space group as read from CRYST card: P 1

Number of matrices in space group: 1

Highest polymer chain multiplicity in structure: 2

Highest polymer chain multiplicity according to SEQRES: 2

No explicit MTRIX NCS matrices found in the input file

but NCS matrices (but not the unitary matrix) are found labeled `dont use`: 1

SEQRES multiplicity agrees with number of MTRIX matrices labeled `dont use`

Value of Z as found on the CRYST1 card: 2

Z, spacegroup, and NCS seem to agree administratively

The Matthews coefficient [REF] is defined as the density of the protein structure in cubic Angstroms per Dalton. Normal values are between 1.5 (tightly packed, little room for solvent) and 4.0 (loosely packed, much space for solvent). Some very loosely packed structures can get values a bit higher than that.

Molecular weight of all polymer chains: 73381.812

Volume of the Unit Cell V= 163504.234

Space group multiplicity: 1

No NCS symmetry matrices (MTRIX records) found in PDB file

but the number of MTRIX matrices flagged as `do not use` = 1

which seems more or less consistent with the SEQRES multiplicity

because the unitary MTRIX record gets forgotten more often ...

Matthews coefficient for observed atoms and Z: Vm= 2.228

BIOMT matrices observed in the PDB file: 2

Matthews coefficient read from REMARK 280 Vm= 2.070

Vm by authors and this calculated Vm agree well

1 1 ( 516) 320 ( 835) A Protein To check 2 321 ( 516) 640 ( 835) B Protein To check 3 641 ( HOH ) 641 ( HOH ) A water ( 234) To check 4 642 ( HOH ) 642 ( HOH ) B water ( 223) To check MODELs skipped upon reading PDB file: 0 X-ray structure. No MODELs found The total number of amino acids found is 640. No nucleic acids observed in input file No sugars recognized in input file Number of water molecules: 457 Residue numbers increase monotonously OK

SCALE matrix obtained from PDB file

Proposed new scale matrix

With corresponding cell

The CRYST1 cell dimensions