7D6G

Neutron crystal Structure of E.coli Dihydrofolate Reductase complexed with folate and NADP+ at pH4.5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	291
Detector technology	IMAGE PLATE
Collection date	2014-08-10
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	34.102, 45.595, 99.113
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	26.330 - 2.100
R-factor	0.1786
Rwork	0.177
R-free	0.21870
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rx2
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	40.000	2.180	1.750
High resolution limit [Å]	1.650	2.100	1.650
Rmerge	0.041	0.335	0.426
Number of reflections	18163	589	2230
<I/σ(I)>	24.94	2.3	2.52
Completeness [%]	93.9		77.8
Redundancy	3.9		3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	291	40mg/mL DHFR-folate-NADP+ complex, 12% (v/v) PEG 400, 100mM MnCl2, 100mM NaAc, pH4.5
1	VAPOR DIFFUSION, SITTING DROP	4.5	291	40mg/mL DHFR-folate-NADP+ complex, 12% (v/v) PEG 400, 100mM MnCl2, 100mM NaAc, pH4.5