1R9O
Crystal Structure of P4502C9 with Flurbiprofen bound
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-1 |
| Synchrotron site | SSRL |
| Beamline | BL9-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2002-11-18 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.98 |
| Spacegroup name | H 3 |
| Unit cell lengths | 91.047, 91.047, 169.480 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 50.000 - 2.000 |
| R-factor | 0.194 |
| Rwork | 0.191 |
| R-free | 0.23600 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1n6b |
| RMSD bond length | 0.052 |
| RMSD bond angle | 2.700 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | AMoRE |
| Refinement software | CNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.050 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.082 | |
| Number of reflections | 35418 | |
| <I/σ(I)> | 14.5 | 2.4 |
| Completeness [%] | 100.0 | 99.9 |
| Redundancy | 5.5 | 5.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 297 | PEG 8000, Hepes, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 297K |
