7EUW
X-ray structure of high-strength hydrogel-grown FABP3 crystal soaked in 50% DMSO solution containing 4-[2-[1-(4-bromophenyl)-5-phenyl-1H-pyrazol-3-yl]phenoxy] (HA174)
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL44XU |
| Synchrotron site | SPring-8 |
| Beamline | BL44XU |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2014-10-09 |
| Detector | RAYONIX MX300HE |
| Wavelength(s) | 0.80000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 54.553, 70.421, 34.502 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 31.000 - 1.550 |
| R-factor | 0.16419 |
| Rwork | 0.162 |
| R-free | 0.20459 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3wvm |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.791 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.8.0238) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.590 |
| High resolution limit [Å] | 1.550 | 1.550 |
| Rmerge | 0.093 | 0.449 |
| Number of reflections | 17632 | 762 |
| <I/σ(I)> | 13.6 | 2 |
| Completeness [%] | 88.6 | 78.6 |
| Redundancy | 3.7 | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 277 | 0.1M Tris-HCl (pH8.5), 50% PEG 400 |
