Mass: 18.015 Da / Num. of mol.: 1096 / Source method: isolated from a natural source / Formula: H2O
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 2.43 Å3/Da / Density % sol: 49 % Description: 1NDO ALPHA SUBUNIT WITH 1WQL TRUNCATED BETA SUBUNIT WERE USED FOR THE MOLECULAR REPLACEMENT
Monochromator: SI(111) CHANNEL CUT / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.1 Å / Relative weight: 1
Reflection
Resolution: 1.85→35 Å / Num. obs: 168606 / % possible obs: 99.6 % / Observed criterion σ(I): 2 / Redundancy: 5.8 % / Rmerge(I) obs: 0.07 / Net I/σ(I): 22.1
Reflection shell
Resolution: 1.85→1.88 Å / Redundancy: 5 % / Rmerge(I) obs: 0.59 / Mean I/σ(I) obs: 2.1 / % possible all: 99
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Processing
Software
Name
Version
Classification
REFMAC
5.2.0019
refinement
DENZO
datareduction
SCALEPACK
datascaling
MOLREP
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: SEE REMARK BELOW Resolution: 1.85→35 Å / Cor.coef. Fo:Fc: 0.952 / Cor.coef. Fo:Fc free: 0.934 / SU B: 3.119 / SU ML: 0.096 / Cross valid method: THROUGHOUT / ESU R: 0.15 / ESU R Free: 0.14 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. INITIAL REFINEMENT WAS CARRIED OUT WITH NCS RESTRAINTS. THE LAST STEPS OF THE REFINEMENT WAS CARRIED OUT WITHOUT NCS RESTRAINTS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.236
8495
5 %
RANDOM
Rwork
0.197
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obs
0.199
161018
99.6 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK