3RLR
Co-crystal structure of the HSP90 ATP binding domain in complex with 4-(2,4-dichloro-5-methoxyphenyl)-2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU |
| Temperature [K] | 118 |
| Detector technology | IMAGE PLATE |
| Collection date | 2009-01-26 |
| Detector | MAR scanner 345 mm plate |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 45.051, 79.131, 117.950 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 19.550 - 1.700 |
| R-factor | 0.196 |
| Rwork | 0.195 |
| R-free | 0.20700 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.900 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | CNX |
| Refinement software | CNX |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.760 |
| High resolution limit [Å] | 1.700 | 1.700 |
| Rmerge | 0.050 | 0.154 |
| Number of reflections | 46781 | |
| <I/σ(I)> | 21.3 | 6.6 |
| Completeness [%] | 98.8 | 99.4 |
| Redundancy | 3.4 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 4.3 | 286 | 5% Ethylene glycol, 0.1 M phosphate-citrate, pH 4.3, 20 mM TCEP, 21 C, VAPOR DIFFUSION, HANGING DROP, temperature 286K |
