7NRO

Crystal structure of AlkB in complex with manganese and N-(4-((6-((carboxymethyl)carbamoyl)-5-hydroxypyridin-2-yl)amino)phenyl)-N-oxohydroxylammonium

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-12-12
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9686
Spacegroup name	P 1
Unit cell lengths	36.880, 38.750, 40.250
Unit cell angles	77.60, 75.38, 66.14

Refinement procedure

Resolution	35.150 - 1.250
R-factor	0.1471
Rwork	0.146
R-free	0.16390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2fdj
RMSD bond length	0.012
RMSD bond angle	1.204
Data reduction software	xia2 (0.6.277)
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER (2.8.2)
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	35.150	1.270
High resolution limit [Å]	1.250	1.250
Rmerge	0.051	0.075
Rmeas		0.091
Rpim		0.050
Number of reflections	50272	2464
<I/σ(I)>	20.48	12.16
Completeness [%]	92.9	90.82
Redundancy	3.3	3
CC(1/2)	0.994	0.991

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	0.1M HEPES pH 7.5, 2mM MnCl2, 0.1M NaCl, 22% w/v PEG 3350, AlkB protein 20mg/ml, 2mM N-(4-((6-((carboxymethyl)carbamoyl)-5-hydroxypyridin-2-yl)amino)phenyl)-N-oxohydroxylammonium, 0.5% v/v DMSO