7REG
DfrA1 complexed with NADPH and 4'-chloro-3'-(4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl)-[1,1'-biphenyl]-4-carboxamide (UCP1228)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU MICROMAX-007 HF |
Temperature [K] | 100 |
Detector technology | IMAGE PLATE |
Collection date | 2017-05-08 |
Detector | RIGAKU RAXIS IV++ |
Wavelength(s) | 1.54 |
Spacegroup name | P 31 2 1 |
Unit cell lengths | 71.860, 71.860, 119.781 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 43.150 - 1.770 |
R-factor | 0.1917 |
Rwork | 0.190 |
R-free | 0.22060 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 5ecx |
RMSD bond length | 0.007 |
RMSD bond angle | 1.067 |
Data reduction software | iMOSFLM |
Data scaling software | Aimless |
Phasing software | BUCCANEER |
Refinement software | PHENIX (1.19.2_4158) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 62.310 | 1.834 |
High resolution limit [Å] | 1.770 | 1.770 |
Number of reflections | 35515 | 7017 |
<I/σ(I)> | 15.37 | 2.59 |
Completeness [%] | 99.9 | 99.94 |
Redundancy | 2 | 2 |
CC(1/2) | 0.999 | 0.863 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 277 | Imidazole, calcium chloride, PEG 6,000 |