5BR1

CRYSTAL STRUCTURE OF AN ABC TRANSPORTER SOLUTE BINDING PROTEIN (IPR025997) FROM AGROBACTERIUM VITIS S4 (Avi_5305, TARGET EFI-511224) WITH BOUND ALPHA-D-GALACTOSAMINE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2015-05-21
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54056
Spacegroup name	P 21 21 21
Unit cell lengths	36.781, 63.701, 119.575
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	16.499 - 1.850
R-factor	0.1877
Rwork	0.183
R-free	0.28280
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ioy
RMSD bond length	0.013
RMSD bond angle	1.397
Data reduction software	HKL-3000
Data scaling software	HKL-2000
Phasing software	PHENIX
Refinement software	PHENIX ((phenix.refine: 1.9_1692))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	16.600	16.600	1.880
High resolution limit [Å]	1.850	4.980	1.850
Rmerge	0.127	0.066	0.608
Rmeas	0.141	0.073	0.731
Rpim	0.059	0.030	0.397
Total number of observations	106215
Number of reflections	21553
<I/σ(I)>	6.8
Completeness [%]	87.0	85.8	64.8
Redundancy	4.9	5	2.8
CC(1/2)		0.990	0.526

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	Protein (53.5 mg/ml, 10 mM HEPES pH 7.5, 5 mM DTT, 10 mM D-galactosamine); Reservoir (42.1 %(w/v) PEG 4000); Cryoprotection (Reservoir, Pause in air during transfer to liquid N2)