3HMI
The crystal structure of human ABL2 in complex with 5-AMINO-3-{[4-(AMINOSULFONYL)PHENYL]AMINO}-N-(2,6-DIFLUOROPHENYL)-1H-1,2,4-TRIAZOLE-1-CARBOTHIOAMIDE
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I03 |
| Synchrotron site | Diamond |
| Beamline | I03 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-04-08 |
| Detector | MAR225 |
| Wavelength(s) | 0.97630 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 165.920, 39.800, 43.130 |
| Unit cell angles | 90.00, 95.69, 90.00 |
Refinement procedure
| Resolution | 39.720 - 1.650 |
| R-factor | 0.19015 |
| Rwork | 0.188 |
| R-free | 0.23394 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3gvu |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.465 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.5.0089) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 39.720 | 1.740 |
| High resolution limit [Å] | 1.650 | 1.650 |
| Rmerge | 0.066 | 0.802 |
| Number of reflections | 28844 | |
| <I/σ(I)> | 11.8 | 2.2 |
| Completeness [%] | 85.1 | 85.4 |
| Redundancy | 3 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.1M lithium sulfate, 0.05M di-sodium hydrogen phosphate, 0.05M citric acid, 19%(w/v) PEG 1000, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
