Resolution: 0.94→20 Å / Num. obs: 28084 / % possible obs: 98.7 % / Redundancy: 4 % / Rmerge(I) obs: 0.073 / Rsym value: 0.073 / Net I/σ(I): 15
Reflection shell
Resolution: 0.94→0.95 Å / Redundancy: 4 % / Rmerge(I) obs: 0.483 / Mean I/σ(I) obs: 2 / Rsym value: 0.483 / % possible all: 93.7
Reflection
*PLUS
Num. measured all: 47452
Reflection shell
*PLUS
% possible obs: 93.7 %
-
Processing
Software
Name
Classification
SHELX
modelbuilding
SHELX
refinement
DENZO
datareduction
SCALEPACK
datascaling
SHELX
phasing
Refinement
Method to determine structure: TAKEN FROM PDB ENTRY 1FDN / Resolution: 0.94→20 Å / Num. parameters: 5145 / Num. restraintsaints: 5081 / Stereochemistry target values: ENGH AND HUBER / Details: NO RESTRAINTS ON [4FE-4S] CLUSTERS
Rfactor
Num. reflection
% reflection
obs
0.1003
-
98.7 %
all
-
47452
-
Solvent computation
Solvent model: SHELX SWAT
Refine analyze
Num. disordered residues: 6 / Occupancy sum hydrogen: 272 / Occupancy sum non hydrogen: 472
Refinement step
Cycle: LAST / Resolution: 0.94→20 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
381
0
16
96
493
Refine LS restraints
Refine-ID
Type
Dev ideal
X-RAY DIFFRACTION
s_bond_d
0.027
X-RAY DIFFRACTION
s_angle_d
0.038
X-RAY DIFFRACTION
s_similar_dist
X-RAY DIFFRACTION
s_from_restr_planes
0.017
X-RAY DIFFRACTION
s_zero_chiral_vol
X-RAY DIFFRACTION
s_non_zero_chiral_vol
0.36
X-RAY DIFFRACTION
s_anti_bump_dis_restr
X-RAY DIFFRACTION
s_rigid_bond_adp_cmpnt
0.006
X-RAY DIFFRACTION
s_similar_adp_cmpnt
0.033
X-RAY DIFFRACTION
s_approx_iso_adps
0.075
Software
*PLUS
Name: SHELXL-96 / Classification: refinement
Refine LS restraints
*PLUS
Refine-ID
Type
Dev ideal
X-RAY DIFFRACTION
s_planar_d
0.052
X-RAY DIFFRACTION
s_mcbond_it
0.78
X-RAY DIFFRACTION
s_scbond_it
1.97
X-RAY DIFFRACTION
s_mcangle_it
1.03
X-RAY DIFFRACTION
s_scangle_it
2.32
+
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