Mass: 45428.441 Da / Num. of mol.: 2 Source method: isolated from a genetically manipulated source Details: EACH MONOMER OF PAB1020 IS BOUND TO ONE MOLECULE OF PHOSPHOAMINO PHOSPHONIC ACID-ADENYLATE ESTER (AMPPNP) Source: (gene. exp.) PYROCOCCUS ABYSSI GE5 (archaea) / Plasmid: PQE-80L / Cell line (production host): SURE RIL / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q9UYG2
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.931 Å / Relative weight: 1
Reflection
Resolution: 2.9→20 Å / Num. obs: 20985 / % possible obs: 99.3 % / Observed criterion σ(I): 0 / Redundancy: 4.8 % / Rmerge(I) obs: 0.13 / Net I/σ(I): 11
Reflection shell
Resolution: 2.9→3.1 Å / Redundancy: 4.8 % / Rmerge(I) obs: 0.69 / Mean I/σ(I) obs: 2 / % possible all: 99.2
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Processing
Software
Name
Version
Classification
REFMAC
5.2.0019
refinement
XDS
datareduction
XSCALE
datascaling
SHELX
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 2.9→20 Å / Cor.coef. Fo:Fc: 0.915 / Cor.coef. Fo:Fc free: 0.883 / SU B: 18.058 / SU ML: 0.338 / Cross valid method: THROUGHOUT / ESU R Free: 0.443 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. DISORDERED RESIDUES IN CHAINS A, B: 10, 36, 37, 38.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.267
1082
5.2 %
RANDOM
Rwork
0.224
-
-
-
obs
0.227
19844
99.5 %
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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