4XVD
17beta-HSD5 in complex with 4-nitro-2-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}methyl)phenol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE AR-NW12A |
| Synchrotron site | Photon Factory |
| Beamline | AR-NW12A |
| Temperature [K] | 90 |
| Detector technology | CCD |
| Collection date | 2005-12-08 |
| Detector | ADSC QUANTUM 210 |
| Wavelength(s) | 1.0 |
| Spacegroup name | I 4 |
| Unit cell lengths | 145.795, 145.795, 74.287 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.670 - 2.810 |
| R-factor | 0.21127 |
| Rwork | 0.209 |
| R-free | 0.25873 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1s1p |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.628 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.900 |
| High resolution limit [Å] | 2.800 | 2.800 |
| Rmerge | 0.454 | |
| Number of reflections | 17267 | 1202 |
| <I/σ(I)> | 7.7 | 2.6 |
| Completeness [%] | 90.4 | 91.2 |
| Redundancy | 3.2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 298 | 0.1 M sodium citrate, 0.4 M ammonium acetate, 2.5% (v/v) 2-methyl-2,4-pentanediol, 22-30% (w/v) PEG4000 |
