Mass: 18.015 Da / Num. of mol.: 141 / Source method: isolated from a natural source / Formula: H2O
Compound details
ENGINEERED RESIDUE IN CHAIN A, CYS 213 TO GLY
Sequence details
UNIPROT Q585F3 DIFFERS FROM THIS ENTRY AT POSITION 315 (GLY-ARG). Q585F3 IS THE NEAREST UNIPROT ...UNIPROT Q585F3 DIFFERS FROM THIS ENTRY AT POSITION 315 (GLY-ARG). Q585F3 IS THE NEAREST UNIPROT ENTRY TO MCA2 FROM T. BRUCEI STRAIN 427.
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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: 1.87 Å3/Da / Density % sol: 4 % / Description: NONE
Monochromator: SI (111) / Protocol: MAD / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
ID
Wavelength (Å)
Relative weight
1
1.8456
1
2
1.805
1
3
1.846
1
Reflection
Resolution: 2.1→25.29 Å / Num. obs: 16074 / % possible obs: 93.7 % / Observed criterion σ(I): 2 / Redundancy: 6.6 % / Biso Wilson estimate: 19.8 Å2 / Rmerge(I) obs: 0.06 / Net I/σ(I): 21.5
Reflection shell
Resolution: 2.1→2.21 Å / Redundancy: 4.3 % / Rmerge(I) obs: 0.09 / Mean I/σ(I) obs: 10.5 / % possible all: 68.2
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Processing
Software
Name
Version
Classification
XDS
datareduction
SCALA
datascaling
Auto-Rickshaw
phasing
REFMAC
5.5.0109
refinement
SHELXDE
phasing
Refinement
Method to determine structure: MAD Starting model: NONE Resolution: 2.1→75.87 Å / Cor.coef. Fo:Fc: 0.929 / Cor.coef. Fo:Fc free: 0.892 / SU B: 4.982 / SU ML: 0.137 / Cross valid method: THROUGHOUT / ESU R: 0.313 / ESU R Free: 0.22 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES REFINED INDIVIDUALLY. RESIDUES 1-2, 166-171 AND 266-279 ARE DISORDERED.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.23787
813
5.1 %
RANDOM
Rwork
0.18112
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obs
0.18405
15243
93.27 %
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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