6O8N

Crystal Structure of C9S tetrasulfide state of Sulfide-responsive transcriptional repressor (SqrR) from Rhodobacter capsulatus.

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	2017-09-05
Detector	RDI CMOS_8M
Wavelength(s)	1.000031
Spacegroup name	P 4 21 2
Unit cell lengths	84.837, 84.837, 57.257
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.459 - 1.950
R-factor	0.2102
Rwork	0.208
R-free	0.24650
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pqk
RMSD bond length	0.001
RMSD bond angle	0.436
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	59.990	2.020
High resolution limit [Å]	1.950	1.950
Rmeas	0.174
Rpim	0.047	0.340
Number of reflections	15799	2594
<I/σ(I)>	14.7	2.3
Completeness [%]	100.0	100
Redundancy	13.6	13
CC(1/2)	0.998	0.790

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	Ammonium sulfate 0.2M, Na Calcodyate 0.1M pH 6.5, 30% PEG 8000, Protein buffer: 20 mM Tris pH 8, 200 mM NaCl, 2mM EDTA, SqrR 6 mg/ml