6O4L
Structure of ALDH7A1 mutant E399D 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 |
Detector technology | CMOS |
Collection date | 2018-05-29 |
Detector | RDI CMOS_8M |
Wavelength(s) | 1.0 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 81.790, 127.500, 88.390 |
Unit cell angles | 90.00, 101.26, 90.00 |
Refinement procedure
Resolution | 45.720 - 1.850 |
R-factor | 0.1761 |
Rwork | 0.174 |
R-free | 0.22020 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 4zuk |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.1) |
Phasing software | PHENIX |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 45.720 | 45.720 | 1.880 |
High resolution limit [Å] | 1.850 | 10.130 | 1.850 |
Rmerge | 0.104 | 0.038 | 2.382 |
Rmeas | 0.110 | 0.040 | 2.584 |
Rpim | 0.034 | 0.012 | 0.974 |
Total number of observations | 1488879 | ||
Number of reflections | 149120 | 950 | 6478 |
<I/σ(I)> | 16.7 | ||
Completeness [%] | 98.7 | 98.6 | 87.2 |
Redundancy | 10 | 10.7 | 6.7 |
CC(1/2) | 0.999 | 0.999 | 0.484 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 5.7 | 293 | 0.2 M MgCl2, 21% (w/v) PEG 3350, and 0.1 M Bis-Tris pH 5.7 |