THERE ARE TWO MOLECULES IN THE ASYMMETRIC UNIT, INDICATED BY CHAIN IDENTIFIERS A AND B. THE NON-CRYSTALLOGRAPHIC TWO-FOLD AXIS RELATING A TO B IS SPECIFIED IN THE MTRIX RECORDS BELOW. THIS TRANSFORMATION WILL YIELD APPROXIMATE COORDINATES FOR CHAIN B WHEN APPLIED TO CHAIN A.
-
Components
#1: Protein
DIPHTHERIATOXIN
Mass: 58411.359 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) Corynebacterium diphtheriae (bacteria) / References: UniProt: P00588
Resolution: 1.55→40 Å / Num. parameters: 41198 / Num. restraintsaints: 35383 / Cross valid method: FREE R / σ(I): 0 / Stereochemistry target values: ENGH AND HUBER Details: Used conjugate gradient least squares procedure Model refined using I's, not F's Riding hydrogens placed on protein atoms with HFIX
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.238
7212
4 %
NCS-RELATED (G.PFLUEGL)
Rwork
0.188
-
-
-
all
0.188
149412
-
-
obs
0.188
149412
97 %
-
Solvent computation
Solvent model: Moews and Kretsinger, J.Mol.Biol. 91(1973) 201-228
Refine analyze
Num. disordered residues: 78 / Occupancy sum hydrogen: 7782 / Occupancy sum non hydrogen: 9442
Refinement step
Cycle: LAST / Resolution: 1.55→40 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
8300
0
95
1809
10204
Refine LS restraints
Refine-ID
Type
Dev ideal
X-RAY DIFFRACTION
s_bond_d
0.008
X-RAY DIFFRACTION
s_angle_d
0.023
X-RAY DIFFRACTION
s_similar_dist
0
X-RAY DIFFRACTION
s_from_restr_planes
0.0256
X-RAY DIFFRACTION
s_zero_chiral_vol
0.044
X-RAY DIFFRACTION
s_non_zero_chiral_vol
0.045
X-RAY DIFFRACTION
s_anti_bump_dis_restr
0.039
X-RAY DIFFRACTION
s_rigid_bond_adp_cmpnt
0
X-RAY DIFFRACTION
s_similar_adp_cmpnt
0.031
X-RAY DIFFRACTION
s_approx_iso_adps
0
+
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