3SY5

Crystal structure of the mutant S127A of orotidine 5'-monophosphate decarboxylase from Methanobacterium thermoautotrophicum complexed with the inhibitor 6azaUMP

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	2011-07-09
Detector	ADSC QUANTUM 4
Wavelength(s)	0.97915
Spacegroup name	P 1 21 1
Unit cell lengths	59.711, 63.603, 61.197
Unit cell angles	90.00, 115.19, 90.00

Refinement procedure

Resolution	29.785 - 1.321
R-factor	0.1969
Rwork	0.196
R-free	0.21850
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PB entry 3G1A
RMSD bond length	0.006
RMSD bond angle	1.039
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	BALBES
Refinement software	PHENIX ((phenix.refine: 1.6.4_486))

Data quality characteristics

	Overall
Low resolution limit [Å]	29.785
High resolution limit [Å]	1.321
Number of reflections	96918
Completeness [%]	99.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	293	30% PEG 400, 0.1M Hepes, 0.2M magnesium chloride, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K, pH 7.2