6O8M

Crystal Structure of C9S apo Sulfide-responsive transcriptional repressor (SqrR) from Rhodobacter capsulated bound to diamide (tetramethylazodicarboxamide).

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	2017-07-07
Detector	RDI CMOS_8M
Wavelength(s)	1.000031
Spacegroup name	P 61 2 2
Unit cell lengths	46.509, 46.509, 158.468
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	40.278 - 1.460
R-factor	0.1462
Rwork	0.145
R-free	0.17750
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3pqk
RMSD bond length	0.008
RMSD bond angle	0.998
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]	52.820	1.550
High resolution limit [Å]	1.460	1.460
Rmerge		0.944
Rmeas	0.051	0.984
Rpim	0.012	0.273
Number of reflections	17998	2546
<I/σ(I)>	33.9	2.4
Completeness [%]	99.9	100
Redundancy	18.4	12.5
CC(1/2)	1.000	0.875

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	Crystallization buffer : sodium citrate 1.8 M pH=6.4, Protein buffer: 20 mM Tris pH=8, 200 mM NaCl, 2mM EDTA, SqrR 6 mg/ml