4BG1

Three dimensional structure of human gamma-butyrobetaine hydroxylase in complex with 1-(3-Carboxypropyl)-1-methylpyrrolidin-1-ium chloride

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MAX II BEAMLINE I911-3
Synchrotron site	MAX II
Beamline	I911-3
Temperature [K]	100
Detector technology	CCD
Collection date	2012-11-11
Detector	MARRESEARCH
Spacegroup name	H 3 2
Unit cell lengths	107.630, 107.630, 205.530
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	26.920 - 1.890
R-factor	0.15808
Rwork	0.156
R-free	0.19906
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3o2g
RMSD bond length	0.010
RMSD bond angle	1.389
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	26.910	1.980
High resolution limit [Å]	1.880	1.880
Rmerge	0.080	0.560
Number of reflections	37202
<I/σ(I)>	9.1	1.9
Completeness [%]	97.3	81.9
Redundancy	3.1	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	294	20 % PEG 3350, 1.5 % 1.6-DIAMINOHEXANE, 200 MM AMMONIUM CITRATE PH 7.0, 10 MM ZNSO4, 8 MM N-OXALYLGLYCINE, 4 MM INHIBITOR, PROTEIN 6.5 MG/ML, VAPOR DIFFUSION, SITTING DROP, TEMPERATURE 294K, TIME 2-7 DAYS