6PRR
The crystal structure of 3-methylaminobenzoate-bound CYP199A4
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 | 2018-08-14 |
| Detector | DECTRIS EIGER X 16M |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.354, 51.430, 79.460 |
| Unit cell angles | 90.00, 92.13, 90.00 |
Refinement procedure
| Resolution | 44.323 - 1.670 |
| R-factor | 0.1476 |
| Rwork | 0.146 |
| R-free | 0.18360 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5uvb |
| RMSD bond length | 0.007 |
| RMSD bond angle | 0.901 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.1) |
| Phasing software | PHASER (2.8.2) |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.323 | 44.320 | 1.700 |
| High resolution limit [Å] | 1.670 | 8.990 | 1.670 |
| Rmerge | 0.062 | 0.037 | 0.349 |
| Rmeas | 0.067 | 0.040 | 0.381 |
| Rpim | 0.026 | 0.016 | 0.150 |
| Total number of observations | 1855 | 8569 | |
| Number of reflections | 40980 | 296 | 1351 |
| <I/σ(I)> | 16.7 | 38.7 | 4.1 |
| Completeness [%] | 98.0 | 99.4 | 62.9 |
| Redundancy | 6.7 | 6.3 | 6.3 |
| CC(1/2) | 0.999 | 0.998 | 0.917 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 289 | 1:1 35-40 mg/mL protein (in 50 mM Tris-HCl, pH 7.4) + reservoir (0.2 M magnesium acetate, 100 mM Bis-Tris adjusted with acetic acid to pH 5.0-5.75, 20-32% w/v PEG3350) |
