4O5F
Crystal structure of Type III pantothenate kinase from Burkholderia thailandensis in complex with pantothenate and phosphate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 21-ID-F |
| Synchrotron site | APS |
| Beamline | 21-ID-F |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-12-06 |
| Detector | RAYONIX MX-225 |
| Wavelength(s) | 0.97872 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 99.440, 99.440, 112.900 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 1.550 |
| R-factor | 0.1575 |
| Rwork | 0.156 |
| R-free | 0.18300 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2f9t modified with CCP4 program chainsaw search with two domains |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.568 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | PHASER (2.5.5) |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 1.590 |
| High resolution limit [Å] | 1.550 | 6.930 | 1.550 |
| Rmerge | 0.048 | 0.023 | 0.575 |
| Number of reflections | 82347 | 998 | 5990 |
| <I/σ(I)> | 26.42 | 63.69 | 3.82 |
| Completeness [%] | 99.8 | 92 | 99.9 |
| Redundancy | 9.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 290 | Rigaku Reagents, Wizard 3/4 c8 : 40mM KH2PO4, 16% PEG 8000, 20 % glycerol; ButhA.17924.a.A1.PS01175 at 18.1mg/ml, 5mM pantothenate, 5mM ATP, 5mM MgCl2, tray 250051c8, puck jqa3-7, direct cryo, VAPOR DIFFUSION, SITTING DROP, temperature 290K |
