5U6U
The crystal structure of 4-ethylthiobenzoate-bound CYP199A4
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX1 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2016-06-21 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.178, 51.350, 78.911 |
| Unit cell angles | 90.00, 92.11, 90.00 |
Refinement procedure
| Resolution | 43.031 - 1.786 |
| R-factor | 0.1548 |
| Rwork | 0.152 |
| R-free | 0.20210 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4do1 |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.339 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless (0.5.25) |
| Phasing software | PHASER (2.5.7) |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.150 | 44.150 | 1.820 |
| High resolution limit [Å] | 1.790 | 9.110 | 1.790 |
| Rmerge | 0.107 | 0.028 | 0.818 |
| Rmeas | 0.115 | 0.030 | 0.881 |
| Rpim | 0.042 | 0.011 | 0.325 |
| Total number of observations | 247738 | 1944 | 13258 |
| Number of reflections | 33670 | ||
| <I/σ(I)> | 12 | 39.2 | 2.1 |
| Completeness [%] | 99.8 | 99.4 | 97.7 |
| Redundancy | 7.4 | 6.9 | 7.1 |
| CC(1/2) | 0.998 | 0.999 | 0.837 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.25 | 289.15 | 0.2M MgAc 0.1M Bis-Tris, pH 5.25. PEG 3350 23% w/v. 1mM 4-ethylthiobenzoic acid substrate in protein sample |
