3M0J

Structure of oxaloacetate acetylhydrolase in complex with the inhibitor 3,3-difluorooxalacetate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 42 21 2
Unit cell lengths	82.144, 82.144, 72.660
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.920 - 1.550
R-factor	0.176
Rwork	0.175
R-free	0.20100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3lye
RMSD bond length	0.006
RMSD bond angle	0.939
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.590
High resolution limit [Å]	1.550	1.550
Rmerge	0.068	0.514
Number of reflections	36608
<I/σ(I)>	21.1	3.7
Completeness [%]	99.9	99.9
Redundancy	10.6	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	LIGAND-FREE PROTEIN CRYSTAL GROWN IN SOLUTION CONTAINING 30% PEG 400, 0.1 M HEPES pH7.5, 0.2 M CaCl2, THEN SOAKED IN MOTHER LIQUOR CONTAINING 0.2M MNCL2 AND 20 mM INHIBITOR FOR 15 min, VAPOR DIFFUSION, HANGING DROP, temperature 298K