9NCZ

Crystal structure of human AlkBH3 in complex with manganese and 2-oxoglutarate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-12-05
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.920105
Spacegroup name	P 1 21 1
Unit cell lengths	38.496, 66.031, 51.857
Unit cell angles	90.00, 101.20, 90.00

Refinement procedure

Resolution	33.020 - 1.970
Rwork	0.188
R-free	0.24230
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.843
Data reduction software	XDS (Jun 30, 2024; Fast_DP version 1.6.2)
Data scaling software	XDS
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.020	2.043
High resolution limit [Å]	1.970	1.972
Rmerge	0.260	1.322
Rpim	0.142	0.712
Number of reflections	18053	1788
<I/σ(I)>	4.62	1.23
Completeness [%]	99.8	99.33
Redundancy	4.4	4.4
CC(1/2)	0.980	0.337

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293.15	0.02 M MgCl2, 0.1 M HEPES pH 7.5, 22% Polyacrylic acid 5100 Na salt