9NNJ
Crystal structure of CYP46A1 with 3-chloro-N-[(3M)-3-(1,3-oxazol-5-yl)phenyl]-N-(propan-2-yl)benzene-1-sulfonamide (compound 2)
This is a non-PDB format compatible entry.
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.3 |
Synchrotron site | ALS |
Beamline | 5.0.3 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2011-02-24 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.976 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 58.104, 63.626, 123.138 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 35.200 - 2.290 |
R-factor | 0.19534 |
Rwork | 0.193 |
R-free | 0.23195 |
Structure solution method | MOLECULAR REPLACEMENT |
RMSD bond length | 0.004 |
RMSD bond angle | 1.162 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | REFMAC (5.8.0419) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.340 |
High resolution limit [Å] | 2.290 | 6.240 | 2.300 |
Rmerge | 0.165 | 0.060 | 0.592 |
Number of reflections | 20806 | 1146 | 910 |
<I/σ(I)> | 5 | ||
Completeness [%] | 98.2 | 96.9 | 87.7 |
Redundancy | 4.7 | 4.8 | 3.1 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 293 | 18.5% PEG3350, 0.4 M calcium chloride |