3MBH
Crystal structure of a putative phosphomethylpyrimidine kinase (BT_4458) from BACTEROIDES THETAIOTAOMICRON VPI-5482 at 2.00 A resolution (orthorhombic form with pyridoxal)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL9-2 |
Synchrotron site | SSRL |
Beamline | BL9-2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-07-30 |
Detector | MARMOSAIC 325 mm CCD |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 93.723, 138.368, 143.539 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 29.814 - 2.000 |
R-factor | 0.169 |
Rwork | 0.167 |
R-free | 0.20600 |
Structure solution method | SAD |
RMSD bond length | 0.018 |
RMSD bond angle | 1.622 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | SHELX |
Refinement software | REFMAC (5.5.0053) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 29.814 | 29.814 | 2.070 |
High resolution limit [Å] | 2.000 | 4.300 | 2.000 |
Rmerge | 0.048 | 0.018 | 0.554 |
Number of reflections | 125843 | 23956 | 23259 |
<I/σ(I)> | 12.12 | 37.1 | 1.5 |
Completeness [%] | 98.3 | 97.5 | 97.5 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7.5 | 277 | 20.00% polyethylene glycol 3000, 0.20M sodium chloride, 0.1M HEPES pH 7.5, Additive: 0.001 M pyridoxal, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K |