7RGK
DfrA5 complexed with NADPH and 5-(3-(7-(4-(aminomethyl)phenyl)benzo[d][1,3]dioxol-5-yl)but-1-yn-1-yl)-6-ethylpyrimidine-2,4-diamine (UCP1223)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | SSRL BEAMLINE BL14-1 |
Synchrotron site | SSRL |
Beamline | BL14-1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-07-19 |
Detector | MARMOSAIC 325 mm CCD |
Wavelength(s) | 1 |
Spacegroup name | P 43 |
Unit cell lengths | 99.420, 99.420, 43.406 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 31.440 - 2.190 |
R-factor | 0.1865 |
Rwork | 0.184 |
R-free | 0.22920 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1rx2 |
RMSD bond length | 0.009 |
RMSD bond angle | 1.297 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 99.420 | 2.270 |
High resolution limit [Å] | 2.190 | 2.190 |
Number of reflections | 22144 | 2220 |
<I/σ(I)> | 14.98 | |
Completeness [%] | 99.8 | 99.15 |
Redundancy | 1.1 | |
CC(1/2) | 1.000 | 1.000 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6 | 277 | MES, lithium sulfate, PEG 3350 |