- PDB-8pov: Crystal Structure of the C19G/C120G variant of the membrane-bound... -
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Basic information
Entry
Database: PDB / ID: 8pov
Title
Crystal Structure of the C19G/C120G variant of the membrane-bound [NiFe]-Hydrogenase from Cupriavidus necator in the H2-reduced state at 1.92 A Resolution.
Components
(Uptake hydrogenase ...) x 2
Keywords
OXIDOREDUCTASE / [NIFE]-HYDROGENASE / HYDROGENASE / OXYGEN-TOLERANCE / HYDROGEN CATALYSIS / KNALLGASBACTERIA / PROTEOBACTERIA / METALLOENZYME / BIMETALLIC / NI-FE ACTIVE SITE / [4FE-3S] / PROXIMAL CLUSTER / AEROBIC HYDROGEN BACTERIA / ELECTRON TRANSFER / METALLOPROTEIN / CATALYTIC CENTER / MEMBRANE / MEMBRANE-BOUND / OXIDOREDUCTASE-OXIDOREDUCTASE COMPLEX / ELECTRON RELAY / CUBANE CLUSTER / LOW POTENTIAL / CLUSTER TUNING / ELECTRON TRANSPORT / H2-REDUCED STATE
Monochromator: SI(311) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.91841 Å / Relative weight: 1
Reflection
Resolution: 1.92→34.2 Å / Num. obs: 64415 / % possible obs: 100 % / Redundancy: 4.9 % / Rmerge(I) obs: 0.091 / Net I/σ(I): 9.9
Reflection shell
Resolution: 1.92→2.02 Å / Redundancy: 5 % / Rmerge(I) obs: 0.531 / Mean I/σ(I) obs: 2.1 / Num. unique obs: 9926 / CC1/2: 0.86 / % possible all: 100
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Processing
Software
Name
Version
Classification
REFMAC
5.7.0032
refinement
XDS
datareduction
SCALA
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.92→34.2 Å / Cor.coef. Fo:Fc: 0.956 / Cor.coef. Fo:Fc free: 0.948 / SU B: 8.281 / SU ML: 0.102 / Cross valid method: THROUGHOUT / ESU R Free: 0.137 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.19938
3245
5.1 %
RANDOM
Rwork
0.16656
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obs
0.16826
60918
99.69 %
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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