Mass: 18.015 Da / Num. of mol.: 655 / 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 Å3/Da / Density % sol: 39 % / Description: NONE
Crystal grow
Temperature: 293 K / pH: 6.5 Details: 25 MG/ML PROTEIN IN THE BUFFER OF 50 MM NAPO4 BUFFER PH 7.5 AND 250 MM NACL WAS MIXED 1:1 WITH THE PRECIPITANT COMPOSED OF 50-60% MPD, 0.1-0.15M CACL2 AND BIS-TRIS PH 6.5. TEMP: 20 C
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.91741 Å / Relative weight: 1
Reflection
Resolution: 1.91→48.06 Å / Num. obs: 138269 / % possible obs: 96.8 % / Observed criterion σ(I): -3 / Redundancy: 2.8 % / Biso Wilson estimate: 15.5 Å2 / Rmerge(I) obs: 0.08 / Net I/σ(I): 7.9
Reflection shell
Resolution: 1.91→1.94 Å / Redundancy: 2.9 % / Rmerge(I) obs: 0.54 / Mean I/σ(I) obs: 2 / % possible all: 99.2
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0124
refinement
XDS
datareduction
Aimless
datascaling
SHELX
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 1.91→105.49 Å / Cor.coef. Fo:Fc: 0.969 / Cor.coef. Fo:Fc free: 0.955 / SU B: 3.776 / SU ML: 0.102 / Cross valid method: THROUGHOUT / ESU R: 0.121 / ESU R Free: 0.117 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.20134
6763
4.9 %
RANDOM
Rwork
0.16806
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obs
0.1697
131468
96.62 %
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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