7LHS

Crystal structure of adenosine-5'-phosphosulfate reductase from Mycobacterium tuberculosis in a complex with substrate APS

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-08-04
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.9791
Spacegroup name	P 43 21 2
Unit cell lengths	77.502, 77.502, 205.310
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.340 - 3.110
R-factor	0.2213
Rwork	0.219
R-free	0.26390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7lhr
RMSD bond length	0.002
RMSD bond angle	0.512
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	3.150
High resolution limit [Å]	3.100	3.100
Number of reflections	11945	537
<I/σ(I)>	23.6	0.9
Completeness [%]	99.5
Redundancy	13.6
CC(1/2)	1.000	0.597

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		293	MES, PEG 20000