3MBJ
Crystal structure of a putative phosphomethylpyrimidine kinase (BT_4458) from BACTEROIDES THETAIOTAOMICRON VPI-5482 at 2.10 A resolution (rhombohedral form)
Experimental procedure
Experimental method | MAD |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL11-1 |
Synchrotron site | SSRL |
Beamline | BL11-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2009-07-09 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 0.91837,0.97916,0.97871 |
Spacegroup name | H 3 2 |
Unit cell lengths | 161.627, 161.627, 76.138 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 29.591 - 2.100 |
R-factor | 0.173 |
Rwork | 0.171 |
R-free | 0.21000 |
Structure solution method | MAD |
RMSD bond length | 0.017 |
RMSD bond angle | 1.615 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.2.5) |
Phasing software | SHELX |
Refinement software | REFMAC (5.5.0102) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 29.591 | 29.590 | 2.150 |
High resolution limit [Å] | 2.100 | 9.390 | 2.100 |
Rmerge | 0.137 | 0.063 | 0.838 |
Total number of observations | 1355 | 9346 | |
Number of reflections | 22278 | ||
<I/σ(I)> | 10.7 | 8.7 | 0.9 |
Completeness [%] | 100.0 | 96.7 | 100 |
Redundancy | 5.7 | 5.1 | 5.7 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6 | 293 | 35.00% 2-methyl-2,4-pentanediol, 0.20M lithium sulfate, 0.1M MES pH 6.0, Additive: 0.001M zinc chloride, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 293K |