3TR2

Structure of a orotidine 5'-phosphate decarboxylase (pyrF) from Coxiella burnetii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Collection date	2011-08-12
Detector	RIGAKU SATURN 944
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	40.620, 99.676, 110.565
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.896 - 2.001
R-factor	0.1845
Rwork	0.183
R-free	0.21700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1LDV
RMSD bond length	0.006
RMSD bond angle	0.995
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.7_650)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.030
High resolution limit [Å]	2.000	5.420	2.000
Rmerge	0.056	0.030	0.426
Number of reflections	30584
<I/σ(I)>	10.9
Completeness [%]	98.2	94.2	94.5
Redundancy	4.1	4.2	2.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	SITTING DROP	8.5	277	0.09 M Tris, pH 8.5, 0.17 M sodium acetate, 25.5% PEG4000, 15% glycerol, SITTING DROP, temperature 277K