7DM2

crystal structure of the M. tuberculosis phosphate ABC transport receptor PstS-1 in complex with Fab p4-170

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U
Synchrotron site	SSRF
Beamline	BL17U
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	P 1
Unit cell lengths	56.405, 56.734, 65.852
Unit cell angles	102.34, 110.26, 93.21

Refinement procedure

Resolution	28.080 - 2.400
R-factor	0.1726
Rwork	0.170
R-free	0.21620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pc3
Data scaling software	Aimless (0.7.4)
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	54.860	54.860	2.160
High resolution limit [Å]	2.050	6.480	2.050
Rmerge	0.049	0.029	0.273
Rmeas	0.063	0.037	0.363
Rpim	0.038	0.023	0.236
Total number of observations	76615	3349	3008
Number of reflections	35104	1432	1852
<I/σ(I)>	11.6	24	2.8
Completeness [%]	75.5	97.7	27.3
Redundancy	2.2	2.3	1.6
CC(1/2)	0.997	0.998	0.926

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2 M lithium sulfate, 0.1 M Tris pH 8.5, 25% (w/v) polyethylene glycol 3350