3WHP

Crystal structure of the C-terminal domain of Themus thermophilus LitR in complex with cobalamin

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL26B2
Synchrotron site	SPring-8
Beamline	BL26B2
Temperature [K]	100
Detector technology	CCD
Collection date	2012-06-27
Detector	RAYONIX MX-225
Wavelength(s)	1.00, 1.6042, 1.6083, 1.5600
Spacegroup name	P 42 21 2
Unit cell lengths	95.366, 95.366, 50.333
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.540 - 2.520
R-factor	0.224
Rwork	0.224
R-free	0.24700
Structure solution method	MAD
RMSD bond length	0.011
RMSD bond angle	1.400
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SOLVE
Refinement software	CNS (1.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.580
High resolution limit [Å]	2.520	2.520
Rmerge	0.046	0.353
Number of reflections	8257
<I/σ(I)>	51.4	7.8
Completeness [%]	99.8	100
Redundancy	13	12.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	293	0.1M Phosphate-citrate, 5% PEG 1000, 35%-40% Ethanol, 0.18-0.36M Mg sulfate, 0.01-0.02M Na acetate, pH 4.2, VAPOR DIFFUSION, SITTING DROP, temperature 293K