Monochromator: NI FILTER / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9794 Å / Relative weight: 1
Reflection
Resolution: 1.3→29.26 Å / Num. obs: 73748 / % possible obs: 99.8 % / Observed criterion σ(I): 3 / Redundancy: 3.9 % / Rmerge(I) obs: 0.11 / Net I/σ(I): 7.3
Reflection shell
Resolution: 1.3→1.32 Å / Redundancy: 3.9 % / Rmerge(I) obs: 0.33 / Mean I/σ(I) obs: 3.3 / % possible all: 99.4
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Processing
Software
Name
Version
Classification
REFMAC
5.7.0032
refinement
MOSFLM
datareduction
SCALEPACK
datascaling
SHELX
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 1.3→29.28 Å / Cor.coef. Fo:Fc: 0.977 / Cor.coef. Fo:Fc free: 0.968 / SU B: 1.053 / SU ML: 0.022 / Cross valid method: THROUGHOUT / ESU R: 0.04 / ESU R Free: 0.04 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES REFINED INDIVIDUALLY. REFINED INDIVIDUALLY SIDE CHAINS ARE NOT OBSERVED FOR RESIDUES 176,178,180,182,206,252,325,346. DISORDERED ...Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES REFINED INDIVIDUALLY. REFINED INDIVIDUALLY SIDE CHAINS ARE NOT OBSERVED FOR RESIDUES 176,178,180,182,206,252,325,346. DISORDERED SIDE CHAINS WERE PRUNED ACCORDING TO INTERPRETATION OF THE ELECTRON DENSITY. WATER MOLECULE A 2079 OCCUPIES THE SAME POSITION AS HIS 339 NEZ ALT B. IN REFINEMENT THE OCCUPANCY OF THIS WATER WAS IN THE SAME GROUP AS HIS 339 ALT A AND THUS THEIR OCCUPANCIES WERE REFINED TO ALLOW THE WATER TO OCCUPY THIS POSITION WHEN HIS ALT A IS OCCUPIED AND NOT TO OCCUPY THIS POSITION WHEN HIS ALT B IS OCCUPIED.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.15439
3720
5 %
RANDOM
Rwork
0.12532
-
-
-
obs
0.1268
69951
99.68 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK