4PXO

Crystal structure of Maleylacetoacetate isomerase from Methylobacteriu extorquens AM1 WITH BOUND MALONATE AND GSH (TARGET EFI-507068)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2014-03-14
Detector	ADSC QUANTUM 315
Spacegroup name	P 65 2 2
Unit cell lengths	109.628, 109.628, 185.367
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 1.800
R-factor	0.14506
Rwork	0.144
R-free	0.17421
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4px1
RMSD bond length	0.008
RMSD bond angle	1.195
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHASER
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.830
High resolution limit [Å]	1.800	1.800
Number of reflections	61218
<I/σ(I)>	23.4	2
Completeness [%]	99.7	100
Redundancy	14.4	14.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8.5		PROTEIN (10 MM TRIS, 150 MM NACL, 5% GLYCEROL, 5 MM DTT); RESERVOIR (0.1 M HEPES-NAOH, PH 7.0, 1.1M SODIUM MALONATE, 0.5% (v/v) Jeffamine ED-2001 (MCSG2 B10), 10 MM GSH; CRYOPROTECTION: (RESERVOIR), VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K