4GI7
Crystal structure of Klebsiella pneumoniae pantothenate kinase in complex with a pantothenate analogue
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 23-ID-B |
Synchrotron site | APS |
Beamline | 23-ID-B |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-04-20 |
Detector | MARMOSAIC 300 mm CCD |
Wavelength(s) | 1.03321 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 127.928, 130.938, 193.022 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.681 - 1.950 |
R-factor | 0.188 |
Rwork | 0.186 |
R-free | 0.22000 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.385 |
Data reduction software | XDS |
Data scaling software | SCALA (CCP4_3.3.16) |
Phasing software | PHASER |
Refinement software | REFMAC (5.7.0029) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 40.000 | 40.000 | 2.060 |
High resolution limit [Å] | 1.950 | 6.170 | 1.950 |
Rmerge | 0.129 | 0.080 | 0.850 |
Total number of observations | 55131 | 214666 | |
Number of reflections | 234904 | ||
<I/σ(I)> | 9.2755 | ||
Completeness [%] | 99.9 | 99.61 | 99.11 |
Redundancy | 7.1 | 7 | 6.36 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 291 | 0.5 uL protein + 0.5 uL buffer (20% PEG3350, 0.2 M tri-lithium citrate, pH 7.0) + 0.2 uL 40% 2,5-hexanediol, VAPOR DIFFUSION, SITTING DROP, temperature 291K |