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