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