Mass: 18.015 Da / Num. of mol.: 432 / 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: 47.5 % Description: CRYO-ANNEALING LOWERS THE MOSAICITY AND INCREASES THE RESOLUTION LIMIT.
Crystal grow
Temperature: 277 K / Method: vapor diffusion, hanging drop / pH: 7 Details: TAKE 2 - 10 MG/ML PROTEIN IN 20MM MOPS,50MM NACL, 2% TREHALOSE, PH 7.5, ADD EQUAL VOLUME OF 70% MPD,0.1M PHOSPHATE BUFFER PH 7.0 IN A HANGING DROP EXPERIMENT AT 4 DEGREES CENTIGRADE.
Crystal grow
*PLUS
pH: 5 / Method: vapor diffusion, hanging drop Details: Van Petegem, F., (2002) Acta Crystallogr., D58, 1494.
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.8015 Å / Relative weight: 1
Reflection
Resolution: 1.3→30 Å / Num. obs: 111031 / % possible obs: 99.2 % / Observed criterion σ(I): 2 / Redundancy: 4 % / Rmerge(I) obs: 0.039 / Net I/σ(I): 29.63
Reflection shell
Resolution: 1.3→1.35 Å / Redundancy: 3 % / Rmerge(I) obs: 0.326 / Mean I/σ(I) obs: 3.56 / % possible all: 99.3
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Processing
Software
Name
Version
Classification
REFMAC
5
refinement
DENZO
datareduction
SCALEPACK
datascaling
CNS
phasing
Refinement
Method to determine structure: OTHER / Resolution: 1.3→65.94 Å / Cor.coef. Fo:Fc: 0.983 / Cor.coef. Fo:Fc free: 0.976 / SU B: 1.296 / SU ML: 0.028 / Cross valid method: THROUGHOUT / ESU R: 0.036 / ESU R Free: 0.037 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.146
5505
5 %
RANDOM
Rwork
0.119
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obs
0.12
104515
99.2 %
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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: BABINET MODEL WITH MASK