3RLQ
Co-crystal structure of the HSP90 ATP binding domain in complex with 4-(2,4-dichloro-5-methoxyphenyl)-2-methyl-7H-pyrrolo[2,3-d]pyrimidine-5- carbonitrile
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU |
Temperature [K] | 98 |
Detector technology | IMAGE PLATE |
Collection date | 2008-08-07 |
Detector | MAR scanner 345 mm plate |
Wavelength(s) | 1.5418 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 45.480, 79.259, 118.285 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 19.770 - 1.900 |
R-factor | 0.199 |
Rwork | 0.198 |
R-free | 0.22300 |
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 | 1.970 |
High resolution limit [Å] | 1.900 | 1.900 |
Rmerge | 0.067 | 0.197 |
Number of reflections | 32345 | |
<I/σ(I)> | 16 | 6.7 |
Completeness [%] | 96.0 | 93.3 |
Redundancy | 4.3 | 4.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.3 | 286 | 30% Ethylene glycol, 0.1 M phosphate-citrate, pH 4.3, 20 mM TCEP, 13 C, VAPOR DIFFUSION, HANGING DROP, temperature 286K |