6UNN
The crystal structure of 4-methoxycinnamic acid-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 | 41.100, 51.310, 79.560 |
| Unit cell angles | 90.00, 91.97, 90.00 |
Refinement procedure
| Resolution | 39.756 - 1.655 |
| R-factor | 0.1629 |
| Rwork | 0.161 |
| R-free | 0.19580 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5uvb |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.882 |
| Data reduction software | iMOSFLM |
| Data scaling software | Aimless (0.5.29) |
| Phasing software | PHASER |
| Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 43.110 | 43.110 | 1.680 |
| High resolution limit [Å] | 1.655 | 9.060 | 1.660 |
| Rmerge | 0.102 | 0.085 | 0.413 |
| Rmeas | 0.111 | 0.092 | 0.457 |
| Rpim | 0.043 | 0.035 | 0.191 |
| Total number of observations | 1589 | 9078 | |
| Number of reflections | 37196 | 261 | 1691 |
| <I/σ(I)> | 12.6 | 24.7 | 3.8 |
| Completeness [%] | 93.9 | 97.7 | 88.8 |
| Redundancy | 6.3 | 6.1 | 5.4 |
| CC(1/2) | 0.995 | 0.993 | 0.901 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 283.15 | 1 uL protein + 1 uL reservoir solution against 500 uL reservoir solution (0.2 M magnesium acetate, 15-30% PEG-3350, 0.1 M Bis-Tris, pH 5-5.75) |
