Mass: 18.015 Da / Num. of mol.: 320 / 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: 3.59 Å3/Da / Density % sol: 65.5 % / Description: NONE
Crystal grow
pH: 6.5 Details: 0.2 M TARTRATE NA/K, 0.1 M MES (PH 6.5) AND 20% PEG 2K OR 8K (THE PROTEIN:WELL SOLUTION RATIO IN THE DROP WAS 1:1, 1:2 OR 1:3 WITH THE FINAL DROP VOLUME OF 4, 6 OR 8 MICRO LITRE)
Resolution: 1.8→23.19 Å / Num. obs: 31474 / % possible obs: 99.5 % / Observed criterion σ(I): 3 / Redundancy: 6 % / Rmerge(I) obs: 0.07 / Net I/σ(I): 10.2
Reflection shell
Resolution: 1.8→1.85 Å / Redundancy: 6 % / Rmerge(I) obs: 0.34 / Mean I/σ(I) obs: 1.6 / % possible all: 95.5
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Processing
Software
Name
Version
Classification
REFMAC
5.5.0102
refinement
MOSFLM
datareduction
SCALA
datascaling
autoSHARP
phasing
Refinement
Method to determine structure: MAD Starting model: NONE Resolution: 1.8→23.92 Å / Cor.coef. Fo:Fc: 0.958 / Cor.coef. Fo:Fc free: 0.939 / SU B: 5.375 / SU ML: 0.074 / Cross valid method: THROUGHOUT / ESU R: 0.097 / ESU R Free: 0.099 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. ATOM RECORD CONTAINS SUM OF TLS AND RESIDUAL B FACTORS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.21152
1671
5 %
RANDOM
Rwork
0.17793
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obs
0.17967
31474
99.53 %
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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