1I6A

CRYSTAL STRUCTURE OF THE OXIDIZED FORM OF OXYR

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	298
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS IIC
Wavelength(s)	1.54
Spacegroup name	C 1 2 1
Unit cell lengths	96.830, 45.850, 53.420
Unit cell angles	90.00, 117.90, 90.00

Refinement procedure

Resolution	100.000 - 2.300
R-factor	0.169 *
Rwork	0.169
R-free	0.21600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	reduced form of OxyR
RMSD bond length	0.008
RMSD bond angle	24.100 *
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	CNS

Data quality characteristics

	Overall
Low resolution limit [Å]	100.000
High resolution limit [Å]	2.300
Rmerge	0.064 *
Number of reflections	9049
Completeness [%]	99.2 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		25 *	VAPOR DIFFUSION, HANGING DROP

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	30 (mg/ml)
2	1	reservoir	PEG10000	8-12 (%)
3	1	reservoir	CAPS	0.2 (M)
4	1	reservoir	benzoic acid	0.1 (M)
5	1	reservoir	Tris	0.1 (M)