Resolution: 1.8→35.5 Å / Num. obs: 33363 / % possible obs: 88.9 % / Observed criterion σ(I): 0 / Redundancy: 2 % / Biso Wilson estimate: 18.38 Å2 / Rmerge(I) obs: 0.069 / Net I/σ(I): 13.1
Reflection shell
Resolution: 1.8→1.88 Å / Redundancy: 1.7 % / Rmerge(I) obs: 0.197 / Mean I/σ(I) obs: 4.9 / % possible all: 80.7
Reflection shell
*PLUS
% possible obs: 80.7 %
-
Processing
Software
Name
Classification
DENZO
datareduction
SCALEPACK
datascaling
CCP4
modelbuilding
REFMAC
refinement
CCP4
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: REFINED COORDINATES OF CHLOROPEROXIDASE L Resolution: 1.8→70 Å / Cross valid method: THROUGHOUT / σ(F): 0
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.205
1668
5 %
RANDOM
Rwork
0.176
-
-
-
obs
0.173
33363
88.9 %
-
Displacement parameters
Biso mean: 20.57 Å2
Refine analyze
Luzzati d res low obs: 8.4 Å / Luzzati sigma a obs: 0.15 Å
Refinement step
Cycle: LAST / Resolution: 1.8→70 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2085
0
25
335
2445
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
X-RAY DIFFRACTION
p_bond_d
0.017
0.02
X-RAY DIFFRACTION
p_angle_d
0.031
0.04
X-RAY DIFFRACTION
p_angle_deg
X-RAY DIFFRACTION
p_planar_d
0.037
0.05
X-RAY DIFFRACTION
p_hb_or_metal_coord
X-RAY DIFFRACTION
p_mcbond_it
1.52
2
X-RAY DIFFRACTION
p_mcangle_it
1.88
3
X-RAY DIFFRACTION
p_scbond_it
2.05
2
X-RAY DIFFRACTION
p_scangle_it
2.92
3
X-RAY DIFFRACTION
p_plane_restr
0.024
0.02
X-RAY DIFFRACTION
p_chiral_restr
0.154
0.15
X-RAY DIFFRACTION
p_singtor_nbd
0.173
0.3
X-RAY DIFFRACTION
p_multtor_nbd
0.195
0.3
X-RAY DIFFRACTION
p_xhyhbond_nbd
X-RAY DIFFRACTION
p_xyhbond_nbd
X-RAY DIFFRACTION
p_planar_tor
4
7
X-RAY DIFFRACTION
p_staggered_tor
14.9
15
X-RAY DIFFRACTION
p_orthonormal_tor
X-RAY DIFFRACTION
p_transverse_tor
33.8
20
X-RAY DIFFRACTION
p_special_tor
0
15
+
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