4F7W
Crystal structure of Klebsiella pneumoniae pantothenate kinase in complex with N-pentylpantothenamide
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-ID |
| Synchrotron site | APS |
| Beamline | 19-ID |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2012-02-24 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.97931 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 127.837, 130.825, 192.150 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 39.645 - 2.100 |
| R-factor | 0.187 |
| Rwork | 0.185 |
| R-free | 0.22610 |
| RMSD bond length | 0.013 |
| RMSD bond angle | 1.414 |
| Data reduction software | XDS |
| Data scaling software | SCALA (CCP4_3.3.16) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.7.0027) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 40.000 | 40.000 | 2.210 |
| High resolution limit [Å] | 2.100 | 6.640 | 2.100 |
| Rmerge | 0.148 | 0.040 | 0.900 |
| Total number of observations | 44020 | 181294 | |
| Number of reflections | 187511 | ||
| <I/σ(I)> | 13.6649 | ||
| Completeness [%] | 100.0 | 99.45 | 99.91 |
| Redundancy | 7.08 | 6.99 | 6.68 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 291 | 0.5 uL protein + 0.5 uL buffer (20% PEG3350, 0.2 M tri-lithium citrate) + 0.2 uL (+/-)-1,3-butanediol, VAPOR DIFFUSION, SITTING DROP, temperature 291K |
