Mass: 18.015 Da / Num. of mol.: 20 / Source method: isolated from a natural source / Formula: H2O
Sequence details
UNPUBLISHED. GLY A779, SER A780 RESIDUE PROVIDED BY THE THROMBIN CLEAVAGE SITE. HIS A781, MET A782 ...UNPUBLISHED. GLY A779, SER A780 RESIDUE PROVIDED BY THE THROMBIN CLEAVAGE SITE. HIS A781, MET A782 RESIDUE PROVIDED BY THE NDEI RESTRICTION SITE.
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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: 2.1 Å3/Da / Density % sol: 41.3 % / Description: NONE
Crystal grow
pH: 6 Details: 0.1 M MES PH 6.0, 1.5 M AMMONIUM SULFATE, 20 MM COCL2
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9762 Å / Relative weight: 1
Reflection
Resolution: 2.2→32 Å / Num. obs: 9257 / % possible obs: 98.9 % / Observed criterion σ(I): 2 / Redundancy: 6.6 % / Biso Wilson estimate: 47.3 Å2 / Rmerge(I) obs: 0.04 / Net I/σ(I): 52.9
Reflection shell
Resolution: 2.2→2.28 Å / Redundancy: 6.7 % / Rmerge(I) obs: 0.26 / Mean I/σ(I) obs: 7.3 / % possible all: 99.9
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Processing
Software
Name
Version
Classification
REFMAC
5.5.0109
refinement
HKL-2000
datareduction
SCALEPACK
datascaling
autoSHARP
phasing
Refinement
Method to determine structure: MIRAS Starting model: NONE Resolution: 2.2→32.07 Å / Cor.coef. Fo:Fc: 0.946 / Cor.coef. Fo:Fc free: 0.929 / SU B: 21.802 / SU ML: 0.236 / Cross valid method: THROUGHOUT / ESU R: 0.365 / ESU R Free: 0.245 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES WITH TLS ADDED.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.26559
453
4.9 %
RANDOM
Rwork
0.2248
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obs
0.22678
8803
98.85 %
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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