3TQG

Structure of the 2-methylcitrate synthase (prpC) from Coxiella burnetii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4C
Synchrotron site	NSLS
Beamline	X4C
Temperature [K]	100
Detector technology	CCD
Collection date	2011-04-01
Detector	MAR CCD 165 mm
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	59.354, 82.279, 145.898
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.940 - 2.300
R-factor	0.19188
Rwork	0.188
R-free	0.25590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB code 3HWK
RMSD bond length	0.009
RMSD bond angle	1.114
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	100.000	2.340
High resolution limit [Å]	2.300	2.300
Number of reflections	29397
<I/σ(I)>	12.1	2.2
Completeness [%]	90.7	80.7
Redundancy	3.7	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	0.2 M NaCl, 20% PEG 3350, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K