3MS5

Crystal Structure of Human gamma-butyrobetaine,2-oxoglutarate dioxygenase 1 (BBOX1)

Experimental procedure

Experimental method	SIRAS
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	CCD
Collection date	2009-10-24
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.0084
Spacegroup name	H 3 2
Unit cell lengths	107.366, 107.366, 205.054
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.450 - 1.820
R-factor	0.14856
Rwork	0.147
R-free	0.18257
Structure solution method	SIRAS
RMSD bond length	0.019
RMSD bond angle	1.600
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	SHARP
Refinement software	REFMAC (5.6.0066)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	84.690	1.920
High resolution limit [Å]	1.820	1.820
Rmerge	0.083	0.452
Number of reflections	40755
<I/σ(I)>	12.3	3.3
Completeness [%]	99.4	96.2
Redundancy	5.5	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	293	0.2M Ammonium citrate, 20% PEG 3350, 6% diamine hexan, 10mM ZnSO4, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K
1	VAPOR DIFFUSION, SITTING DROP	7	293	0.2M Ammonium citrate, 20% PEG 3350, 6% diamine hexan, 10mM ZnSO4, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K