2ZZ5

Orotidine Monophosphate Deacarboxylase D70A/K72A double mutant from M. thermoautotrophicum complexed with 6- cyano-UMP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 14-BM-C
Synchrotron site	APS
Beamline	14-BM-C
Detector technology	CCD
Collection date	2006-12-05
Detector	ADSC QUANTUM 315
Spacegroup name	P 1 21 1
Unit cell lengths	59.556, 64.359, 61.539
Unit cell angles	90.00, 115.52, 90.00

Refinement procedure

Resolution	55.560 - 1.560
R-factor	0.16118
Rwork	0.160
R-free	0.18679
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2e6y
RMSD bond length	0.021
RMSD bond angle	1.793
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CCP4
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	1.590
High resolution limit [Å]	1.560	1.560
Number of reflections	50081
<I/σ(I)>	9.9	1.4
Completeness [%]	83.9	30.2
Redundancy	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	1.2-1.36M Sodium Citrate, 5% dioxiane, pH 6.0-8.5, VAPOR DIFFUSION, temperature 298K