1L1D

Crystal structure of the C-terminal methionine sulfoxide reductase domain (MsrB) of N. gonorrhoeae pilB

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	103
Detector technology	CCD
Collection date	2001-07-21
Detector	ADSC QUANTUM
Wavelength(s)	0.9792, 0.9793, 0.9611
Spacegroup name	P 21 21 2
Unit cell lengths	67.354, 68.078, 62.777
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.200 - 1.850
R-factor	0.207 *
Rwork	0.207
R-free	0.23700 *
Structure solution method	MAD
RMSD bond length	0.005
RMSD bond angle	1.210
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SHARP
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.200	1.920
High resolution limit [Å]	1.850	1.850
Rmerge	0.066	0.245
Total number of observations	98562 *
Number of reflections	22584
<I/σ(I)>	22.3	4.6
Completeness [%]	89.5	89.1 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	8.5	298	PEG 4000, Tris, cacodylate, glycerol, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	15 (mg/ml)
2	1	drop	Tris	20 (mM)	pH8.5
3	1	drop	glycerol	10 (%(v/v))
4	1	reservoir	sodium cacodylate	0.1 (M)	pH6.5
5	1	reservoir	PEG4000	30 (%(w/v))