1NXU

CRYSTAL STRUCTURE OF E. COLI HYPOTHETICAL OXIDOREDUCTASE YIAK NORTHEAST STRUCTURAL GENOMICS CONSORTIUM TARGET ER82.

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12C
Synchrotron site	NSLS
Beamline	X12C
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 4
Wavelength(s)	0.97896, 0.9791, 0.9200
Spacegroup name	P 1 21 1
Unit cell lengths	58.012, 51.229, 108.930
Unit cell angles	90.00, 103.78, 90.00

Refinement procedure

Resolution	29.000 * - 2.000 *
R-factor	0.192
Rwork	0.192
R-free	0.22200 *
Structure solution method	MAD
RMSD bond length	0.005
RMSD bond angle	22.100 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	37.900
High resolution limit [Å]	2.000
Rmerge	0.108 *	0.461 *
Total number of observations	312251 *
Number of reflections	66809 *
<I/σ(I)>	13.2
Completeness [%]	99.0 *	99 *
Redundancy	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	29 *	0.2 M LiSO4, 19% PEG 3350, 1mM B-NADH, VAPOR DIFFUSION, HANGING DROP, temperature 302K, pH 7.5

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG3350	19 (%(w/v))
2	1	reservoir	lithium sulfate	200 (mM)
3	1	reservoir	dithiothreitol	10 (mM)
4	1	drop	protein	16 (mg/ml)