7KCS
The crystal structure of 4-vinylbenzoate-bound wild-type 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 | 2017-03-15 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 1 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.312, 51.387, 79.008 |
| Unit cell angles | 90.00, 92.16, 90.00 |
Refinement procedure
| Resolution | 39.476 - 1.773 |
| R-factor | 0.197 |
| Rwork | 0.195 |
| R-free | 0.23720 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4do1 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 0.852 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless (0.5.25) |
| Phasing software | PHASER (2.7.17) |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 43.070 | 43.070 | 1.810 |
| High resolution limit [Å] | 1.770 | 9.040 | 1.770 |
| Rmerge | 0.120 | 0.040 | 0.830 |
| Rmeas | 0.129 | 0.044 | 0.897 |
| Rpim | 0.048 | 0.017 | 0.335 |
| Total number of observations | 251037 | 1856 | 12201 |
| Number of reflections | 34471 | 286 | 1795 |
| <I/σ(I)> | 10.4 | 34.3 | 1.8 |
| Completeness [%] | 99.4 | 99 | 93 |
| Redundancy | 7.3 | 6.5 | 6.8 |
| CC(1/2) | 0.997 | 0.996 | 0.759 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.25 | 289.15 | 1 mM substrate, 0.2 M magnesium acetate tetrahydrate, 20-23% w/v PEG3350, 0.1 M Bis-Tris, pH 5.25, 500 uL reservoir, crystals grew in 2 weeks |
