5HKO

Crystal structure of ABC transporter Solute Binding Protein MSMEG_3598 from Mycobacterium smegmatis str. MC2 155, target EFI-510969, in complex with L-sorbitol

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2015-10-20
Detector	RAYONIX MX225HE
Wavelength(s)	0.9793
Spacegroup name	P 21 21 21
Unit cell lengths	62.947, 62.940, 73.153
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.710 - 1.200
R-factor	0.1568
Rwork	0.156
R-free	0.17790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4rs3
RMSD bond length	0.036
RMSD bond angle	2.828
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0123)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.240
High resolution limit [Å]	1.200	2.590	1.200
Rmerge	0.091	0.054	0.685
Rmeas	0.098	0.058	0.740
Rpim	0.037	0.023	0.277
Total number of observations	650580
Number of reflections	91508
<I/σ(I)>	8.8
Completeness [%]	99.9	99.8	99.7
Redundancy	7.1	6.6	7
CC(1/2)		0.997	0.829

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	298	Protein (10 mM HEPES pH 7.5, 5 mM DTT, 10 mM L-sorbitol); Reservoir (MCSG4 A7)(0.2 M Zinc Acetate Dihydrate, 0.1 M Imidazole pH 8, 2.5 M Sodium Chloride); Cryoprotection (20% Diethylene Glycol, 80% Reservoir)