5U6W
The crystal structure of 4-methylaminobenzoate-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 | 2016-10-11 |
Detector | ADSC QUANTUM 210r |
Wavelength(s) | 0.9537 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 44.365, 51.152, 78.920 |
Unit cell angles | 90.00, 91.98, 90.00 |
Refinement procedure
Resolution | 44.338 - 2.644 |
R-factor | 0.2261 |
Rwork | 0.224 |
R-free | 0.26050 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5kdb |
RMSD bond length | 0.005 |
RMSD bond angle | 1.223 |
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] | 44.340 | 44.340 | 2.760 |
High resolution limit [Å] | 2.630 | 8.730 | 2.630 |
Rmerge | 0.250 | 0.061 | 0.886 |
Rmeas | 0.269 | 0.066 | 0.957 |
Rpim | 0.099 | 0.025 | 0.357 |
Total number of observations | 77450 | 2071 | 8745 |
Number of reflections | 10517 | ||
<I/σ(I)> | 6.9 | 21.8 | 1.9 |
Completeness [%] | 98.6 | 99.3 | 89.4 |
Redundancy | 7.4 | 6.6 | 7 |
CC(1/2) | 0.990 | 0.998 | 0.779 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 289.15 | 0.2M MgAc Bis-Tris 0.1M, pH 5.5 PEG 3350, 23 % w/v. 1mM 4-methylaminobenzoic acid in protein sample. |