7MQ3

C9A N55A Streptococcus pneumoniae CstR in the reduced state

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CMOS
Collection date	2020-02-13
Detector	RDI CMOS_8M
Wavelength(s)	0.97625
Spacegroup name	I 2 2 2
Unit cell lengths	31.910, 66.930, 76.050
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.420 - 1.400
R-factor	0.2012
Rwork	0.200
R-free	0.22510
Structure solution method	SAD
RMSD bond length	0.004
RMSD bond angle	0.657
Data reduction software	Aimless
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.420	1.420
High resolution limit [Å]	1.400	1.400
Rmeas	0.049	1.223
Rpim	0.014	0.474
Number of reflections	16441	814
<I/σ(I)>	27.4	1.5
Completeness [%]	99.8	100
Redundancy	10.5	6.5
CC(1/2)	0.999	0.785

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	0.1 M MES pH 6.0, CaCl2 50 mM, PEG 200 40-50%