3S7A

Human dihydrofolate reductase binary complex with PT684

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	CCD
Collection date	2011-04-11
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.975
Spacegroup name	P 21 21 21
Unit cell lengths	54.588, 55.106, 64.827
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.000 - 1.800
R-factor	0.23916
Rwork	0.237
R-free	0.28350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1u72
RMSD bond length	0.022
RMSD bond angle	2.055
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0088)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.000	1.900
High resolution limit [Å]	1.800	1.800
Rmerge	0.230	0.310
Number of reflections	18704
<I/σ(I)>	7.7	2.6
Completeness [%]	95.4	74.7
Redundancy	6.7	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.9	287	30% ammonium sulfate, 100 mM K2PO4, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 287K