5U6T
The crystal structure of 4-ethoxybenzoate-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 | 2016-11-29 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.9537 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 44.445, 51.421, 79.116 |
| Unit cell angles | 90.00, 91.95, 90.00 |
Refinement procedure
| Resolution | 44.419 - 1.935 |
| R-factor | 0.1358 |
| Rwork | 0.133 |
| R-free | 0.18420 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5kdb |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.383 |
| Data reduction software | MOSFLM |
| Data scaling software | Aimless (0.5.25) |
| Phasing software | PHASER (2.5.7) |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 44.420 | 44.420 | 1.980 |
| High resolution limit [Å] | 1.940 | 9.080 | 1.940 |
| Rmerge | 0.168 | 0.058 | 0.788 |
| Rmeas | 0.180 | 0.063 | 0.849 |
| Rpim | 0.066 | 0.024 | 0.312 |
| Total number of observations | 199377 | 1844 | 12349 |
| Number of reflections | 26777 | ||
| <I/σ(I)> | 8.4 | 25.7 | 2.1 |
| Completeness [%] | 99.8 | 99.2 | 96.9 |
| Redundancy | 7.4 | 6.5 | 7.2 |
| CC(1/2) | 0.995 | 0.996 | 0.774 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.75 | 289.15 | PEG 3350: 29% w/v MgAc: 0.2M Bis-Tris pH 5.75, 0.1M 1mM 4-ethoxybenzoic acid in 35mg/mL protein |
