6DE4

Homo sapiens dihydrofolate reductase complexed with beta-NADPH and 3'-[(2R)-4-(2,4-diamino-6-ethylphenyl)but-3-yn-2-yl]-5'-methoxy-[1,1'-biphenyl]-4-carboxylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL14-1
Synchrotron site	SSRL
Beamline	BL14-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-24
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.979
Spacegroup name	C 2 2 21
Unit cell lengths	104.611, 104.660, 144.333
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.364 - 2.411
R-factor	0.1837
Rwork	0.181
R-free	0.22050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4kak
RMSD bond length	0.008
RMSD bond angle	1.057
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	42.364	2.450
High resolution limit [Å]	2.411	2.410
Rpim	0.082	0.779
Number of reflections	30735
<I/σ(I)>	7.4
Completeness [%]	99.5
Redundancy	7.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	0.1M Tris Ph 7.6,0.2M LiSo4, 15mM CaCl2, 6% EtOH, 15% Ethylene glycol