8SZD

Crystal structure of Yersinia pestis dihydrofolate reductase at 1.25-A resolution

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	2006-10-14
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.0000
Spacegroup name	C 2 2 21
Unit cell lengths	60.257, 79.156, 64.347
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.290 - 1.250
R-factor	0.1981
Rwork	0.197
R-free	0.22080
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.169
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	30.000	1.290
High resolution limit [Å]	1.250	2.690	1.250
Rmerge	0.062	0.052	0.447
Rmeas	0.070	0.058	0.566
Rpim	0.030	0.026	0.341
Total number of observations	208976
Number of reflections	40606	4277	2965
<I/σ(I)>	18
Completeness [%]	95.0	95.5	70.4
Redundancy	5.1	5.4	2
CC(1/2)	0.998	0.991	0.686

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293	Ammonium sulfate, citrate