4WIE
Crystal structure of apo-PEPCK from Mycobacterium tuberculosis with glycerol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU300 |
| Temperature [K] | 120 |
| Detector technology | IMAGE PLATE |
| Collection date | 2012-03-06 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.5418 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 103.958, 122.564, 64.555 |
| Unit cell angles | 90.00, 117.00, 90.00 |
Refinement procedure
| Resolution | 33.213 - 2.180 |
| R-factor | 0.1407 |
| Rwork | 0.138 |
| R-free | 0.19110 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1khg |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.049 |
| Data reduction software | HKL-3000 |
| Data scaling software | HKL-3000 |
| Phasing software | HKL-3000 |
| Refinement software | PHENIX ((phenix.refine: 1.8.2_1309)) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 50.000 | 50.000 | 2.220 |
| High resolution limit [Å] | 2.180 | 5.910 | 2.180 |
| Rmerge | 0.127 | 0.092 | 0.300 |
| Rmeas | 0.146 | 0.106 | 0.346 |
| Rpim | 0.070 | 0.051 | 0.170 |
| Total number of observations | 157035 | ||
| Number of reflections | 37534 | ||
| <I/σ(I)> | 11 | ||
| Completeness [%] | 100.0 | 99.6 | 99.9 |
| Redundancy | 4.2 | 4.2 | 4.1 |
| CC(1/2) | 0.986 | 0.912 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 287 | 10% (w/v) PEG 3350, 0.2 M KH2PO4 |
