Resolution: 1.85→1.88 Å / Redundancy: 1.8 % / Rmerge(I) obs: 0.444 / Mean I/σ(I) obs: 2.7 / Num. unique all: 28802 / Rsym value: 0.444 / % possible all: 99.9
-
Processing
Software
Name
Classification
SHELX
modelbuilding
SHELXL-97
refinement
SCALEPACK
datascaling
CNS
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.85→10 Å / Num. parameters: 10263 / Num. restraintsaints: 9784 / Cross valid method: FREE R / σ(F): 0 / σ(I): 0 / Stereochemistry target values: Engh & Huber Details: ANISOTROPIC SCALING APPLIED BY THE METHOD OF PARKIN, MOEZZI & HOPE, J.APPL.CRYST.28(1995)53-56, the file contains Friedel pairs, the bond length between C and OXT in ILE(L 14K) is slightly long.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.263
2895
-
RANDOM
Rwork
0.1949
-
-
-
all
0.1991
28802
-
-
obs
0.1949
25907
86.9 %
-
Refine analyze
Num. disordered residues: 0 / Occupancy sum hydrogen: 2260.79 / Occupancy sum non hydrogen: 2534.03
Refinement step
Cycle: LAST / Resolution: 1.85→10 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2324
0
48
191
2563
Refine LS restraints
Refine-ID
Type
Dev ideal
X-RAY DIFFRACTION
s_bond_d
0.017
X-RAY DIFFRACTION
s_angle_d
0.025
X-RAY DIFFRACTION
s_similar_dist
0
X-RAY DIFFRACTION
s_from_restr_planes
0.0256
X-RAY DIFFRACTION
s_zero_chiral_vol
0.034
X-RAY DIFFRACTION
s_non_zero_chiral_vol
0.045
X-RAY DIFFRACTION
s_anti_bump_dis_restr
0.058
X-RAY DIFFRACTION
s_rigid_bond_adp_cmpnt
0
X-RAY DIFFRACTION
s_similar_adp_cmpnt
0.077
X-RAY DIFFRACTION
s_approx_iso_adps
0
+
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