5UBE

Crystal structure of the N-terminal domain (domain 1) of RctB

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	80
Detector technology	CCD
Collection date	2014-07-08
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 1 21 1
Unit cell lengths	45.803, 52.127, 63.414
Unit cell angles	90.00, 101.61, 90.00

Refinement procedure

Resolution	33.326 - 2.000
R-factor	0.2313
Rwork	0.227
R-free	0.26560
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5ubd
RMSD bond length	0.006
RMSD bond angle	0.757
Data reduction software	HKL-2000 (v714)
Data scaling software	HKL-2000 (v714)
Phasing software	PHASER (1.11_2567-000)
Refinement software	PHENIX (1.11_2567)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.030
High resolution limit [Å]	2.000	2.000
Number of reflections	16800
<I/σ(I)>	17	16.6
Completeness [%]	84.3	64.6
Redundancy	1.6	1.4
CC(1/2)		0.878

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	Crystals of RctB domain 1 (1-124) were prepared using the sitting drop vapor diffusion method by mixing 0.1, or 0.2, or 0.4 uL of the protein solution (22.4 mg/ml RctB-2-124 in 20 mM Tris pH 7.4, 50 mM sodium chloride, 5% glycerol, 5 mM 2-mercaptoethanol) and 0.2 uL of reservoir solution (0.24 M Sodium malonate pH 7.0, 20% w/v PEG 3350).