4C8R

Human gamma-butyrobetaine dioxygenase (BBOX1) in complex with Ni(II) and N-(3-hydroxypicolinoyl)-S-(pyridin-2-ylmethyl)-L-cysteine (AR692B)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-03-14
Detector	DECTRIS PILATUS 6M
Spacegroup name	P 21 21 21
Unit cell lengths	195.744, 91.659, 167.132
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.420 - 2.820
R-factor	0.215
Rwork	0.215
R-free	0.24400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3o2g
RMSD bond length	0.009
RMSD bond angle	1.300
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	CNS (1.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.420	2.900
High resolution limit [Å]	2.820	2.820
Rmerge	0.200	0.800
Number of reflections	71043
<I/σ(I)>	4.01	1.91
Completeness [%]	97.8	99.3
Redundancy	3.7	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	0.2 M AMMONIUM CITRATE, 10MM NISO4, 2% 1,6-DIAMINOHEXANE, 19% PEG 3350, VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 293K, pH 7.5