6CYV

E. coli DHFR ternary complex with NADP and dihydrofolate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 31-ID
Synchrotron site	APS
Beamline	31-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2018-02-28
Detector	RAYONIX MX225HE
Wavelength(s)	0.97931
Spacegroup name	P 21 21 21
Unit cell lengths	34.876, 58.749, 79.324
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.872 - 1.300
R-factor	0.1771
Rwork	0.176
R-free	0.20400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	7dfr
RMSD bond length	0.013
RMSD bond angle	1.745
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	32.872	32.872	1.160
High resolution limit [Å]	1.090	3.260	1.090
Rmerge	0.095	0.038	6.579
Rmeas	0.103	0.041	8.112
Total number of observations	341343
Number of reflections	54649	2731	2308
<I/σ(I)>	9.32	42.55	0.16
Completeness [%]	79.6	98.2	21.1
Redundancy	6.246	6.693	2.507
CC(1/2)	0.998	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293.15	1:1 v/v mixing ratio of 30 mg/ml of purified E. coli DHFR in 20mM Tris pH 8, 1mM DTT and reservoir solution containing 0.1M Imidazole pH8, 50mM Calcium acetate and 20% PEG 6000.