3P03

Crystal structure of BetP-G153D with choline bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	298
Detector technology	CCD
Collection date	2009-06-19
Detector	MAR CCD 165 mm
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	117.560, 129.310, 183.140
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.200 - 3.350
R-factor	0.2502
Rwork	0.245
R-free	0.30040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.110
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.1.4)
Refinement software	PHENIX (1.6.2_432)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.200	46.000	3.500
High resolution limit [Å]	3.300	35.000	3.300
Rmerge	0.127	0.050	0.717
Number of reflections	42602	10	6812
<I/σ(I)>	14.54	17.8	3.1
Completeness [%]	99.8	20.4	100

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	hanging drop	5.5	291	22% PEG 400, 100 mM NaCl, 100 mM Na3Citrate, 5 mM Choline, pH 5.5, hanging drop, temperature 291K