7R4O
Structure of human hydroxyacid oxidase 1 bound with 2-((4H-1,2,4-triazol-3-yl)thio)-1-(4-(3-chlorophenyl)piperazin-1-yl)ethan-1-one
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I04-1 |
| Synchrotron site | Diamond |
| Beamline | I04-1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2019-07-02 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 0.91587 |
| Spacegroup name | I 4 |
| Unit cell lengths | 97.060, 97.060, 80.220 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 61.910 - 1.500 |
| R-factor | 0.1644 |
| Rwork | 0.163 |
| R-free | 0.18380 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6gmb |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.954 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.3) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 61.910 | 61.830 | 1.320 |
| High resolution limit [Å] | 1.290 | 5.770 | 1.290 |
| Rmerge | 0.047 | 0.032 | 0.576 |
| Rmeas | 0.051 | 0.035 | 0.786 |
| Rpim | 0.020 | 0.014 | 0.531 |
| Total number of observations | 6872 | 6895 | |
| Number of reflections | 88617 | 1086 | 4552 |
| <I/σ(I)> | 15.6 | 46.3 | 1 |
| Completeness [%] | 95.0 | 99.8 | 66.2 |
| Redundancy | 5 | 6.3 | 1.5 |
| CC(1/2) | 0.999 | 0.998 | 0.571 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 293 | 0.1 M MIB, pH 7; 30% PEG1000 |
