7C46

Crystal Structure of Rv1045 toxin point variant K189A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	RRCAT INDUS-2 BEAMLINE PX-BL21
Synchrotron site	RRCAT INDUS-2
Beamline	PX-BL21
Temperature [K]	100
Detector technology	CCD
Collection date	2019-10-09
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	0.97947
Spacegroup name	P 32 2 1
Unit cell lengths	94.010, 94.010, 61.771
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	81.410 - 1.930
R-factor	0.16219
Rwork	0.159
R-free	0.21698
Structure solution method	SAD
RMSD bond length	0.008
RMSD bond angle	1.216
Data reduction software	XDS
Data scaling software	Aimless (0.6.3)
Phasing software	CRANK2
Refinement software	REFMAC (5.8.0218)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	81.410	2.000
High resolution limit [Å]	1.930	1.930
Rmerge	0.132	1.029
Rmeas	0.138	1.078
Rpim	0.040	0.318
Number of reflections	23924	2386
<I/σ(I)>	16.2
Completeness [%]	100.0	99.9
Redundancy	11.7	11.2
CC(1/2)	0.998	0.768

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	293	2.4M ammonium phosphate dibasic, 0.1M Tris pH 8.5