4XVE
17beta-HSD5 in complex with 3-pentyl-2-[(pyridin-2-ylmethyl)sulfanyl]-7-(pyrrolidin-1-ylcarbonyl)quinazolin-4(3H)-one
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 | 2005-11-24 |
Detector | ADSC QUANTUM 210 |
Wavelength(s) | 1.0 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 55.269, 62.554, 95.655 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 41.420 - 1.550 |
R-factor | 0.18039 |
Rwork | 0.179 |
R-free | 0.20308 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1s1p |
RMSD bond length | 0.026 |
RMSD bond angle | 2.575 |
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 | 1.610 |
High resolution limit [Å] | 1.550 | 1.550 |
Rmerge | 0.454 | |
Number of reflections | 46111 | |
<I/σ(I)> | 8.1 | 2.1 |
Completeness [%] | 99.4 | 97.4 |
Redundancy | 3.5 |
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 |