4JC0

Crystal structure of Thermotoga maritima holo RimO in complex with pentasulfide, Northeast Structural Genomics Consortium Target VR77

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4C
Synchrotron site	NSLS
Beamline	X4C
Temperature [K]	100
Detector technology	CCD
Collection date	2011-06-04
Detector	MAR CCD 165 mm
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	59.721, 86.948, 172.795
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	41.460 - 3.300
R-factor	0.245
Rwork	0.245
R-free	0.29600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qgq
RMSD bond length	0.010
RMSD bond angle	1.100
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	CNS (1.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	41.450	3.420
High resolution limit [Å]	3.300	3.300
Rmerge	0.136	0.407
Number of reflections	14135
<I/σ(I)>	13.71	2.34
Completeness [%]	92.4	81.4
Redundancy	4.9	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICROBATCH UNDER OIL	10	291	Protein solution: 10 mM Tris-HCl pH 7.5, 100 mM Sodium chloride, 20 mg/ml, 5 DTT, 10 equivalents FeCl3 and Na2S. Reservoir solution: 100 mM CAPS pH 10.0, 40% PEG 4000, 100 mM Sodium thiosulfate, MICROBATCH UNDER OIL, temperature 291K