Mass: 18.015 Da / Num. of mol.: 23 / 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: 2.76 Å3/Da / Density % sol: 50 %
Crystal grow
pH: 5.5 Details: 8 MG/ML PROTEIN, 66% SATURATED AMMONIUM SULPHATE, 100 MM NA CITRATE PH 5.5 WITH A 3-FOLD MOLAR EXCESS OF THE PEPTIDE, 20% GLYCEROL FOR FREEZING
Resolution: 2.3→41 Å / Num. obs: 7108 / % possible obs: 99.6 % / Observed criterion σ(I): 0 / Redundancy: 21 % / Rmerge(I) obs: 0.12 / Net I/σ(I): 24
Reflection shell
Resolution: 2.3→2.42 Å / Redundancy: 22 % / Rmerge(I) obs: 1 / Mean I/σ(I) obs: 4.1 / % possible all: 99.1
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Processing
Software
Name
Version
Classification
REFMAC
5.2.0016
refinement
MOSFLM
datareduction
SCALA
datascaling
SHARP
phasing
Refinement
Method to determine structure: MAD / Resolution: 2.3→56.8 Å / Cor.coef. Fo:Fc: 0.945 / Cor.coef. Fo:Fc free: 0.911 / SU B: 9.559 / SU ML: 0.23 / Cross valid method: THROUGHOUT / ESU R: 0.322 / ESU R Free: 0.269 Stereochemistry target values: MAXIMUM LIKELIHOODWITH PHASES Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.296
328
4.6 %
RANDOM
Rwork
0.226
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obs
0.229
6770
99.2 %
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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: BABINET MODEL WITH MASK