7RGO

DfrA5 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	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	98.855, 98.855, 43.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.950 - 1.920
R-factor	0.1939
Rwork	0.192
R-free	0.22700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rx2
RMSD bond length	0.009
RMSD bond angle	1.205
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]	32.950	1.989
High resolution limit [Å]	1.920	1.920
Number of reflections	32217	3210
<I/σ(I)>	9.87	1.59
Completeness [%]	99.8	99.69
Redundancy	1.1	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