3TR9

Structure of a dihydropteroate synthase (folP) in complex with pteroic acid from Coxiella burnetii

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2011-06-22
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 21 21 21
Unit cell lengths	86.877, 86.883, 158.159
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.442 - 1.895
R-factor	0.1743
Rwork	0.172
R-free	0.21160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1aj0
RMSD bond length	0.005
RMSD bond angle	0.912
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]	50.000	50.000	1.930
High resolution limit [Å]	1.895	5.160	1.900
Rmerge	0.088	0.078	0.604
Number of reflections	95425
<I/σ(I)>	8.9
Completeness [%]	99.9	99.9	100
Redundancy	4.9	9.1	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	295	0.1M MES pH 5.0, 10% PEG 6000, VAPOR DIFFUSION, SITTING DROP, temperature 295K