8SZE

Crystal structure of Yersinia pestis dihydrofolate reductase in complex with Trimethoprim

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2006-11-02
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0000
Spacegroup name	P 63 2 2
Unit cell lengths	115.421, 115.421, 146.325
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.870 - 2.500
R-factor	0.2175
Rwork	0.215
R-free	0.23840
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.602
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	2.570
High resolution limit [Å]	2.480	5.330	2.480
Rmerge	0.116	0.041	0.825
Rmeas	0.120	0.042	0.931
Rpim	0.030	0.010	0.412
Total number of observations	270357
Number of reflections	20235	2300	1450
<I/σ(I)>	9.8
Completeness [%]	96.5	100	71
Redundancy	13.4	16.5	4.2
CC(1/2)	0.995	0.999	0.574

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	Ammonium sulfate, isoproponal