6O4E
Structure of ALDH7A1 mutant N167S complexed with NAD
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 4.2.2 |
Synchrotron site | ALS |
Beamline | 4.2.2 |
Temperature [K] | 100 |
Detector technology | CMOS |
Collection date | 2016-04-11 |
Detector | RDI CMOS_8M |
Wavelength(s) | 1.0 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 154.920, 161.730, 158.410 |
Unit cell angles | 90.00, 94.65, 90.00 |
Refinement procedure
Resolution | 53.087 - 1.750 |
R-factor | 0.1695 |
Rwork | 0.168 |
R-free | 0.20170 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4zuk |
Data reduction software | XDS |
Data scaling software | Aimless (0.5.32) |
Phasing software | PHENIX |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 56.490 | 56.490 | 1.780 |
High resolution limit [Å] | 1.750 | 9.590 | 1.750 |
Rmerge | 0.051 | 0.017 | 0.464 |
Rmeas | 0.060 | 0.020 | 0.552 |
Rpim | 0.030 | 0.011 | 0.295 |
Total number of observations | 1351824 | ||
Number of reflections | 366672 | 2413 | 18301 |
<I/σ(I)> | 14.4 | ||
Completeness [%] | 94.2 | 98.4 | 94.8 |
Redundancy | 3.7 | 3.7 | 3.4 |
CC(1/2) | 0.999 | 0.999 | 0.803 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.7 | 293 | 0.1 M MgCl2, 0.1 M sodium acetate trihydrate, 20% (w/v) PEG 4000, and 0.1 M Tris pH 6.7 |