4BGM

Three dimensional structure of human gamma-butyrobetaine hydroxylase in complex with 3-Carboxy-N-(2-fluoroethyl)-N,N-dimethylpropan-1- aminium 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	2011-03-31
Detector	MARRESEARCH
Spacegroup name	H 3 2
Unit cell lengths	107.182, 107.182, 205.171
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.270 - 2.400
R-factor	0.16007
Rwork	0.156
R-free	0.22811
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3o2g
RMSD bond length	0.011
RMSD bond angle	1.412
Data reduction software	MOSFLM
Data scaling software	SCALA
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.270	2.530
High resolution limit [Å]	2.400	2.400
Rmerge	0.100	0.430
Number of reflections	17821
<I/σ(I)>	9.4	2.6
Completeness [%]	99.2	100
Redundancy	3.3	3.3

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