6PQS
The crystal structure of 4-methylbenzoate-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 | 2018-09-29 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.220, 51.310, 78.940 |
| Unit cell angles | 90.00, 92.12, 90.00 |
Refinement procedure
| Resolution | 44.190 - 1.600 |
| R-factor | 0.1613 |
| Rwork | 0.160 |
| R-free | 0.19380 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5uvb |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.832 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless (0.6.3) |
| Phasing software | PHASER (2.8.2) |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.190 | 44.190 | 1.630 |
| High resolution limit [Å] | 1.600 | 8.760 | 1.600 |
| Rmerge | 0.159 | 0.031 | 1.492 |
| Rmeas | 0.172 | 0.033 | 1.610 |
| Rpim | 0.064 | 0.013 | 0.597 |
| Total number of observations | 313675 | 1881 | 14181 |
| Number of reflections | 45536 | 302 | 2096 |
| <I/σ(I)> | 10.3 | 36.1 | 1.2 |
| Completeness [%] | 97.2 | 97.8 | 91.8 |
| Redundancy | 6.9 | 6.2 | 6.8 |
| CC(1/2) | 0.996 | 0.999 | 0.460 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.4 | 289 | 0.2 M magnesium acetate, 100 mM Bis-Tris adjusted with acetic acid to pH 5.0-5.75, 20-32% w/v PEG3350 |
