Mass: 18.015 Da / Num. of mol.: 1077 / Source method: isolated from a natural source / Formula: H2O
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Details
Sequence details
CONTIG 00226 OF WHOLE GENOME SHOTGUN SEQUENCE ASSEMBLY OF PICHIA PASTORIS DSMZ70382 GENBANK CABH01000226.1
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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: 2.67 Å3/Da / Density % sol: 53.92 % / Description: NONE
Crystal grow
Temperature: 277 K Details: 100 MM MAGNESIUM CHLORIDE, 100 MM SODIUMCHLORIDE, 100 MM SODIUMCITRATE PH 3.5, 12% PEG 4000, 5 MM CHITOBIOSE, 5 MM CALCIUM CHLORIDE, 277 K
Type: MARRESEARCH MARMOSAIC 255 MM / Detector: CCD / Date: Nov 18, 2012
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.8912 Å / Relative weight: 1
Reflection
Resolution: 1.75→19.98 Å / Num. obs: 106663 / % possible obs: 92.7 % / Observed criterion σ(I): -3 / Redundancy: 4 % / Rmerge(I) obs: 0.1 / Net I/σ(I): 12.4
Reflection shell
Resolution: 1.75→1.84 Å / Redundancy: 4 % / Rmerge(I) obs: 0.52 / Mean I/σ(I) obs: 2.8 / % possible all: 95.3
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Processing
Software
Name
Version
Classification
REFMAC
5.7.0032
refinement
XDS
datareduction
XSCALE
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: COMPLEX OF PICA1 WITH N-ACETYLGLUCOSAMINE Resolution: 1.75→19.99 Å / Cor.coef. Fo:Fc: 0.941 / Cor.coef. Fo:Fc free: 0.915 / SU B: 2.121 / SU ML: 0.067 / Cross valid method: THROUGHOUT / ESU R: 0.109 / ESU R Free: 0.106 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES REFINED INDIVIDUALLY.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.21142
1619
1.5 %
RANDOM
Rwork
0.18256
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obs
0.18298
105044
92.2 %
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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: MASK