Monochromator: Numerical link type Si(111) double crystal monochromator Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 1.2→50 Å / Num. obs: 208965 / % possible obs: 95.5 % / Observed criterion σ(I): 0 / Redundancy: 4.04 % / Rmerge(I) obs: 0.039 / Net I/σ(I): 31.6
-
Processing
Software
Name
Classification
HKL-2000
datacollection
PHENIX
modelbuilding
SHELXL-97
refinement
HKL-2000
datareduction
HKL-2000
datascaling
PHENIX
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: the structure of PenI at pH9.5(now diposited together with this) Resolution: 1.2→15 Å / Num. parameters: 62746 / Num. restraintsaints: 79470 / Cross valid method: FREE R / σ(F): 0 / Stereochemistry target values: Engh & Huber Details: IN THE C2 SPACE GROUP, ALPHA=90, BETA=89.996, GAMMA=90.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.1749
6408
-
RANDOM
Rwork
0.1322
-
-
-
obs
0.1322
202528
92.5 %
-
all
-
202528
-
-
Refine analyze
Num. disordered residues: 52 / Occupancy sum hydrogen: 5558 / Occupancy sum non hydrogen: 6651
Refinement step
Cycle: LAST / Resolution: 1.2→15 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
5724
0
0
929
6653
Refine LS restraints
Refine-ID
Type
Dev ideal
X-RAY DIFFRACTION
s_bond_d
0.013
X-RAY DIFFRACTION
s_angle_d
0.031
X-RAY DIFFRACTION
s_similar_dist
0
X-RAY DIFFRACTION
s_from_restr_planes
0.0317
X-RAY DIFFRACTION
s_zero_chiral_vol
0.074
X-RAY DIFFRACTION
s_non_zero_chiral_vol
0.08
X-RAY DIFFRACTION
s_anti_bump_dis_restr
0.035
X-RAY DIFFRACTION
s_rigid_bond_adp_cmpnt
0.004
X-RAY DIFFRACTION
s_similar_adp_cmpnt
0.023
X-RAY DIFFRACTION
s_approx_iso_adps
0.106
+
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