3TQR

Structure of the phosphoribosylglycinamide formyltransferase (purN) in complex with CHES 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	2011-05-13
Detector	MAR CCD 165 mm
Wavelength(s)	0.979
Spacegroup name	C 2 2 21
Unit cell lengths	67.574, 117.498, 79.058
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	17.548 - 1.970
R-factor	0.1866
Rwork	0.185
R-free	0.22460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.063
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.6.4_486)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.000
High resolution limit [Å]	1.970	5.350	1.970
Rmerge	0.058	0.027	0.454
Number of reflections	22274
<I/σ(I)>	10
Completeness [%]	98.5	94.5	84.1
Redundancy	4.8	4.7	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9.5	293	1 M Trisodium citrate, 100 mM CHES, pH 9.5, vapor diffusion, sitting drop, temperature 293K