4PX1

CRYSTAL STRUCTURE OF Maleylacetoacetate isomerase from Methylobacteriu extorquens AM1 WITH BOUND MALONATE (TARGET EFI-507068)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2014-02-27
Detector	RAYONIX MX225HE
Spacegroup name	P 65 2 2
Unit cell lengths	109.568, 109.568, 184.772
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.154 - 1.850
R-factor	0.17232
Rwork	0.171
R-free	0.21019
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3niv
RMSD bond length	0.008
RMSD bond angle	1.199
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	1.920
High resolution limit [Å]	1.850	1.850
Rmerge	0.122	0.900
Number of reflections	56645
<I/σ(I)>	27.2	3.9
Completeness [%]	99.9	99.9
Redundancy	21.8	22

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	298	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); CRYOPROTECTION: (RESERVOIR), VAPOR DIFFUSION, HANGING DROP, TEMPERATURE 298K