4FO4

Inosine 5'-monophosphate dehydrogenase from Vibrio cholerae, deletion mutant, complexed with IMP and mycophenolic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2012-06-04
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9792
Spacegroup name	P 4 21 2
Unit cell lengths	120.909, 120.909, 94.871
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.600 - 2.030
R-factor	0.16753
Rwork	0.165
R-free	0.21337
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4FF0
RMSD bond length	0.016
RMSD bond angle	1.799
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	35.500	50.000	2.070
High resolution limit [Å]	2.030	5.510	2.030
Rmerge	0.084	0.033	0.802
Number of reflections	45602
<I/σ(I)>	9.1		2.37
Completeness [%]	99.5	97.2	97.3
Redundancy	9.2	8.9	6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	289	15% tacsimate, 0.1 M Hepes buffer, 2% PEG 3350, 0.01 M IMP, 0.01 M mycophenolic acid, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 289K