3WK2

Orotidine 5'-monophosphate decarboxylase K72A mutant from M. thermoautotrophicus complexed with orotidine 5'-monophosphate methyl ester

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-ID-B
Synchrotron site	APS
Beamline	14-ID-B
Temperature [K]	100
Detector technology	CCD
Detector	MAR CCD 165 mm
Wavelength(s)	1.0332
Spacegroup name	C 2 2 21
Unit cell lengths	57.833, 103.388, 73.270
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	51.710 - 1.690
R-factor	0.1653
Rwork	0.164
R-free	0.18330
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3wk3
RMSD bond length	0.013
RMSD bond angle	1.413
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC (5)
Refinement software	REFMAC (5.5.0066)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	1.730
High resolution limit [Å]	1.690	1.690
Rmerge	0.052	0.306
Number of reflections	24736
<I/σ(I)>	35.4	6.1
Completeness [%]	99.0	98.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	293	Sodium citrate, pH 8.5, VAPOR DIFFUSION, temperature 293K