6Q7R

Crystal structure of OE1.3 alkylated with the mechanistic inhibitor 2-bromoacetophenone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-13
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	48.471, 72.965, 75.168
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	40.740 - 1.500
R-factor	0.1579
Rwork	0.157
R-free	0.17970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2uw6
RMSD bond length	0.013
RMSD bond angle	1.149
Data reduction software	xia2
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (dev_3304)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.740	1.554
High resolution limit [Å]	1.500	1.500
Rmerge	0.053	0.537
Rmeas	0.058	0.585
Rpim	0.023	0.228
Number of reflections	43399	4256
<I/σ(I)>	16.63	2.74
Completeness [%]	100.0	99.91
Redundancy	6.4	6.4
CC(1/2)	0.990	0.874

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.02 M calcium chloride dihydrate 0.1 M sodium acetate pH 4.6, 30 % v/v MPD