1IB6

CRYSTAL STRUCTURE OF R153C E. COLI MALATE DEHYDROGENASE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	1999-10-21
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	148.140, 53.080, 164.290
Unit cell angles	90.00, 95.26, 90.00

Refinement procedure

Resolution	37.420 - 2.100
R-factor	0.192
Rwork	0.192
R-free	0.24400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.800
Data reduction software	CrystalClear
Data scaling software	CrystalClear
Phasing software	AMoRE
Refinement software	CNS (0.5)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	2.250
High resolution limit [Å]	2.100	2.100
Rmerge	0.076	0.368
Total number of observations	201844 *
Number of reflections	73723
<I/σ(I)>	8.8
Completeness [%]	96.9	84.8 *
Redundancy	2.7	2.38

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	18 *	TRIS-MALEATE, PEG 3350, AMMONIUM SULFATE, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	Tris-maleate	0.1 (M)
2	1	reservoir	PEG3350	24-30 (%)
3	1	reservoir	ammonium sulfate	0.2 (M)