1PNQ

Crystal structure of R. rubrum transhydrogenase domain III bound to NADPH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	100
Detector technology	CCD
Collection date	2002-01-22
Detector	ADSC QUANTUM 315
Wavelength(s)	0.979
Spacegroup name	P 61 2 2
Unit cell lengths	118.270, 118.270, 212.830
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.700 * - 2.400
R-factor	0.215
Rwork	0.215
R-free	0.23100 *
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.150 *
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	BEAST
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.700 *	2.460
High resolution limit [Å]	2.400	2.400
Rmerge	0.085 *	0.635 *
Total number of observations	317639 *
Number of reflections	34800
<I/σ(I)>	17.3
Completeness [%]	99.0	99
Redundancy	9.1	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	5.5	8 *	ammonium sulfate, citrate, pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 281K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	Tris-HCl	20 (mM)	pH8.2
2	1	drop	dithiothreitol	0.8 (mM)
3	1	drop	PMSF	0.4 (mM)
4	1	drop	NADPH	1 (mM)
5	1	drop	protein	14 (mg/ml)
6	1	reservoir	ammonium sulfate	0.6 (M)
7	1	reservoir	sodium citrate	30 (mM)	pH5.5