1PJ3

Crystal structure of human mitochondrial NAD(P)+-dependent malic enzyme in a pentary complex with natural substrate pyruvate, cofactor NAD+, Mn++, and allosteric activator fumarate.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4A
Synchrotron site	NSLS
Beamline	X4A
Temperature [K]	100
Detector technology	CCD
Collection date	2002-10-04
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9795
Spacegroup name	C 1 2 1
Unit cell lengths	225.828, 117.050, 111.847
Unit cell angles	90.00, 109.57, 90.00

Refinement procedure

Resolution	20.000 - 2.100
R-factor	0.192
Rwork	0.192
R-free	0.23600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.300
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	COMO
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.180
High resolution limit [Å]	2.100	2.100
Rmerge	0.081	0.190
Number of reflections	147666
<I/σ(I)>	10
Completeness [%]	92.2	80.6
Redundancy	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	12% PEG3350, 100 mM Bis-Tris 6.5, 0.1 M Na Formate, VAPOR DIFFUSION, HANGING DROP, temperature 277K