7DM1

crystal structure of the M.tuberculosis phosphate ABC transport receptor PstS-1 in complex with Fab p4-36

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	2019-10-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	92.605, 78.144, 132.613
Unit cell angles	90.00, 90.36, 90.00

Refinement procedure

Resolution	92.600 - 2.100
R-factor	0.1886
Rwork	0.186
R-free	0.22950
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]	92.600	92.600	2.200
High resolution limit [Å]	2.070	6.220	2.070
Rmerge	0.062	0.041	0.261
Rmeas	0.075	0.050	0.333
Rpim	0.041	0.028	0.205
Total number of observations	343045	13800	39706
Number of reflections	110145	4376	17627
<I/σ(I)>	10.8	21	2.9
Completeness [%]	96.0	98.9	95.4
Redundancy	3.1	3.2	2.3
CC(1/2)	0.996	0.995	0.925

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	0.2 M sodium iodide, 22% (w/v) polyethylene glycol 3350