7TZM
The crystal structure of WT CYP199A4 bound to 4-iodobenzoic acid
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2021-02-17 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.95373 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.231, 51.313, 78.892 |
| Unit cell angles | 90.00, 91.93, 90.00 |
Refinement procedure
| Resolution | 43.008 - 1.524 |
| R-factor | 0.1873 |
| Rwork | 0.186 |
| R-free | 0.21200 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5uvb |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.391 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER (2.8.2) |
| Refinement software | PHENIX (1.11.1-2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 43.010 | 43.010 | 1.550 |
| High resolution limit [Å] | 1.520 | 8.350 | 1.520 |
| Rmerge | 0.186 | 0.047 | 2.043 |
| Rmeas | 0.202 | 0.051 | 2.230 |
| Rpim | 0.080 | 0.020 | 0.880 |
| Total number of observations | 343416 | 2134 | 13245 |
| Number of reflections | 53573 | 356 | 2229 |
| <I/σ(I)> | 6.9 | 29.8 | 0.9 |
| Completeness [%] | 99.0 | 98 | 84.2 |
| Redundancy | 6.4 | 6 | 5.9 |
| CC(1/2) | 0.995 | 0.998 | 0.530 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 289.15 | For crystallisation, CYP199A4 was concentrated to approx. 40 mg mL-1 in 50 mM Tris buffer, pH 7.4. The crystallisation buffer was 100 mM Bis-Tris buffer (adjusted to pH 5.0-5.75 with acetic acid), 0.2 M magnesium acetate and 20-32% PEG 3350. |
