6C6N
Human squalene epoxidase (SQLE, squalene monooxygenase) structure with FAD and Cmpd-4"
Experimental procedure
Experimental method | MAD |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U1 |
Synchrotron site | SSRF |
Beamline | BL17U1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2016-01-17 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.97941 |
Spacegroup name | P 32 2 1 |
Unit cell lengths | 126.960, 126.960, 166.120 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 37.165 - 2.300 |
R-factor | 0.1905 |
Rwork | 0.189 |
R-free | 0.22010 |
RMSD bond length | 0.003 |
RMSD bond angle | 0.571 |
Data reduction software | MOSFLM |
Data scaling software | SCALA (3.3.22) |
Phasing software | AutoSol |
Refinement software | PHENIX ((1.11.1_2575)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 109.951 | 37.165 | 2.420 |
High resolution limit [Å] | 2.300 | 7.270 | 2.300 |
Rmerge | 0.048 | 0.555 | |
Rmeas | 0.090 | 0.054 | 0.614 |
Rpim | 0.037 | 0.023 | 0.249 |
Total number of observations | 355239 | ||
Number of reflections | 68439 | 1989 | 9925 |
<I/σ(I)> | 12.1 | 12.6 | 1.4 |
Completeness [%] | 99.0 | 84.6 | 99.6 |
Redundancy | 5.2 | 4.8 | 5.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.6 | 293 | 0.2 M ammonium sulfate, 0.1 M tri-sodium citrate pH 5.6, 15-18 %(w/v) PEG 4000, 0.02 M hexammine cobalt(III) chloride |