3S3V

human dihydrofolate reductase Q35K/N64F double mutant binary complex with trimethoprim

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	113
Detector technology	IMAGE PLATE
Collection date	2009-08-11
Detector	MAR scanner 345 mm plate
Wavelength(s)	0.975
Spacegroup name	H 3
Unit cell lengths	84.688, 84.688, 78.743
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	53.680 - 1.530
R-factor	0.19199
Rwork	0.191
R-free	0.21936
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.036
RMSD bond angle	2.883
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0088)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]		1.610
High resolution limit [Å]	1.530	1.530
Rmerge	0.090	0.100
Number of reflections	30987
<I/σ(I)>	6.3	5.2
Completeness [%]	97.5	99.7
Redundancy	2.2	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.9	287	100 mM K2HPO4, 60% AS, 3% ETOH, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 287K