8H5S

Crystal structure of Rv3400 from Mycobacterium tuberculosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 11.2C
Synchrotron site	ELETTRA
Beamline	11.2C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97910
Spacegroup name	C 2 2 21
Unit cell lengths	97.903, 106.389, 81.204
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.340 - 1.700
R-factor	0.1549
Rwork	0.154
R-free	0.17280
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	0.758
Data reduction software	XDS (Jan 10, 2022)
Data scaling software	XDS (Jan 10, 2022)
Phasing software	PHENIX (1.20-4459)
Refinement software	PHENIX (1.20_4459)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.920	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.057	0.676
Number of reflections	85784	1601
<I/σ(I)>	30.3	1.6
Completeness [%]	95.4	66.2
Redundancy	11.1	3.5
CC(1/2)	1.000	0.650

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH	4.5	293	0.2 M Ammonium Sulphate 0.05 M sodium acetate pH 4.5 30% PEG 8000