3RU6

1.8 Angstrom resolution crystal structure of orotidine 5'-phosphate decarboxylase (pyrF) from Campylobacter jejuni subsp. jejuni NCTC 11168

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2011-04-21
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 1 21 1
Unit cell lengths	44.598, 108.308, 97.707
Unit cell angles	90.00, 95.73, 90.00

Refinement procedure

Resolution	29.120 - 1.800
R-factor	0.17005
Rwork	0.168
R-free	0.20267
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	balbes
RMSD bond length	0.011
RMSD bond angle	1.503
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	BALBES
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.050	0.564
Number of reflections	84340
<I/σ(I)>	18.41	1.86
Completeness [%]	98.4	97.5
Redundancy	2.6	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	295	Protein: 7.3 mg/mL in 10 mM Tris/HCl pH 8.3, 0.25 M NaCl, 5 mM BME. Crystallization condition: The PACT suite (F3 (63): 0.2 M Sodium iodide, 0.1 M Bis Tris propane pH 6.5, 20 % w/v PEG3350). Mixed 1:1 v/v , VAPOR DIFFUSION, SITTING DROP, temperature 295K