5NP8
PGK1 in complex with CRT0063465 (3-[2-(4-bromophenyl)-5,7-dimethyl-pyrazolo[1,5-a]pyrimidin-6-yl]propanoic acid)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04 |
| Synchrotron site | Diamond |
| Beamline | I04 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-07-23 |
| Detector | ADSC QUANTUM 4r |
| Wavelength(s) | 0.9763 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 35.870, 103.900, 50.650 |
| Unit cell angles | 90.00, 99.10, 90.00 |
Refinement procedure
| Resolution | 28.000 - 1.900 |
| R-factor | 0.17074 |
| Rwork | 0.168 |
| R-free | 0.22183 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2zgv |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.972 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0073) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 30.000 | 2.000 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.070 | 0.358 |
| Number of reflections | 28225 | 4041 |
| <I/σ(I)> | 18.5 | |
| Completeness [%] | 98.1 | 96.7 |
| Redundancy | 6.7 | 6.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 291 | 2.4-2.8M Sodium potassium phosphate, pH 7.4 - 8.2, 10mM DTT |
