6U3K
The crystal structure of 4-(pyridin-2-yl)benzoate-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 | 2018-06-27 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.270, 51.240, 79.160 |
| Unit cell angles | 90.00, 92.35, 90.00 |
Refinement procedure
| Resolution | 44.233 - 1.800 |
| R-factor | 0.199 |
| Rwork | 0.197 |
| R-free | 0.23950 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5uvb |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.775 |
| 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] | 44.233 | 44.230 | 1.840 |
| High resolution limit [Å] | 1.800 | 9.000 | 1.800 |
| Rmerge | 0.492 | 0.233 | 2.807 |
| Rmeas | 0.530 | 0.259 | 3.015 |
| Rpim | 0.196 | 0.109 | 1.099 |
| Total number of observations | 1480 | 13831 | |
| Number of reflections | 32441 | 287 | 1900 |
| <I/σ(I)> | 3 | 5.8 | 0.9 |
| Completeness [%] | 98.3 | 98.5 | 97.1 |
| Redundancy | 7.2 | 5.2 | 7.3 |
| CC(1/2) | 0.934 | 0.882 | 0.446 |
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 buffer (adjusted with acetic acid to pH 5.0-5.75),20-32% w/v PEG3350 |
