7C48

Crystal structure of phosphorylated Ser78 form of Rv1045 toxin

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	2020-03-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97790
Spacegroup name	P 32 2 1
Unit cell lengths	94.420, 94.420, 61.910
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	81.770 - 1.600
R-factor	0.18727
Rwork	0.185
R-free	0.22718
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7c46
RMSD bond length	0.008
RMSD bond angle	1.233
Data reduction software	XDS
Data scaling software	Aimless (0.6.3)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0218)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	81.770	49.360	1.630
High resolution limit [Å]	1.600	8.760	1.600
Rmerge	0.087	0.027	1.389
Rmeas	0.092	0.028	1.430
Rpim	0.029	0.007
Number of reflections	42300	292	2088
<I/σ(I)>	24.3
Completeness [%]	100.0	98.9	100
Redundancy	19.1	14.6	17.9
CC(1/2)	1.000	1.000	0.786

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