1JQK

Crystal structure of carbon monoxide dehydrogenase from Rhodospirillum rubrum

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	CCD
Collection date	2000-07-30
Detector	BRANDEIS - B4
Wavelength(s)	1.3
Spacegroup name	P 1 21 1
Unit cell lengths	92.600, 200.100, 116.800
Unit cell angles	90.00, 111.50, 90.00

Refinement procedure

Resolution	100.000 - 2.800
R-factor	0.259
Rwork	0.257
R-free	0.28700
Structure solution method	MAD
RMSD bond length	0.008
RMSD bond angle	22.100 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	SOLVE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.086 *	0.350 *
Total number of observations	223988 *
Number of reflections	90759
<I/σ(I)>	8.6	1.6
Completeness [%]	94.0	80.1 *
Redundancy	2.5	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Batch method *	7.5	298	10% PEG 8000, 0.1 M Tris buffer, 0.4 M calcium chloride, 5% 2-methyl-2,4-pentanediol, pH 7.5, capillary crystallization, temperature 298.0K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	PEG8000	5 (%)
2	1	1	Tris	0.05 (M)
3	1	1		0.2 (M)
4	1	1	MPD	2.5 (%)
5	1	1	protein	10 (mg/ml)