Mass: 15542.728 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Details: RESIDUES GA (N-TERMINUS) ARE FROM THE HIS TAG, C9 IS CSX (CYSTEINE SULFENIC ACID) Source: (gene. exp.) CAENORHABDITIS ELEGANS (invertebrata) / Production host: ESCHERICHIA COLI BL21(DE3) (bacteria) / Variant (production host): PLYSS / References: UniProt: Q9TZ51
Mass: 18.015 Da / Num. of mol.: 181 / Source method: isolated from a natural source / Formula: H2O
Has protein modification
Y
Sequence details
GA IN THE N-TERMINUS ARE FROM THE HIS TAG, THESE RESIDUES ARE NOT IN Q9TZ51
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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: 2.3 Å3/Da / Density % sol: 46 % Description: THIS IS THE NATIVE DATASET, USED FOR THE REFINEMENT. THE STRUCTURE WAS SOLVED WITH SESAD FROM THE ADDITIONAL DATASET, GIVEN BELOW.
Resolution: 1.79→50 Å / Num. obs: 13757 / % possible obs: 97.7 % / Observed criterion σ(I): -3 / Redundancy: 3.4 % / Rmerge(I) obs: 0.09 / Net I/σ(I): 10.13
Reflection shell
Resolution: 1.79→1.9 Å / Redundancy: 3.3 % / Rmerge(I) obs: 0.59 / Mean I/σ(I) obs: 2.19 / % possible all: 94.6
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Processing
Software
Name
Version
Classification
REFMAC
5.5.0066
refinement
XDS
datareduction
SCALA
datascaling
autoSHARP
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 1.8→50.9 Å / Cor.coef. Fo:Fc: 0.946 / Cor.coef. Fo:Fc free: 0.917 / SU B: 6.542 / SU ML: 0.092 / Cross valid method: THROUGHOUT / ESU R: 0.275 / ESU R Free: 0.143 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. RESIDUES 42, 43, 44 AND 45 ARE DISORDERED
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.251
690
5 %
RANDOM
Rwork
0.171
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obs
0.174
13156
99.4 %
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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