7VJT

Crystal Structure of Mtb Pks13-TE in complex with inhibitor coumestan derivative 8

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17U1
Synchrotron site	SSRF
Beamline	BL17U1
Temperature [K]	100
Detector technology	CCD
Collection date	2020-11-29
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9793
Spacegroup name	I 1 2 1
Unit cell lengths	86.900, 38.430, 161.078
Unit cell angles	90.00, 101.06, 90.00

Refinement procedure

Resolution	81.910 - 1.940
R-factor	0.187
Rwork	0.185
R-free	0.22430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5v3y
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC
Refinement software	REFMAC (7.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	81.910	1.980
High resolution limit [Å]	1.940	1.940
Rmerge	0.121	0.385
Number of reflections	39267	2481
<I/σ(I)>	10.5
Completeness [%]	99.3
Redundancy	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	291.2	200 mM ammonium acetate, 100 mM sodium acetate trihydrate (pH 4.6), and 30% (w/v) polyethylene glycol 4000