7D49

X-ray 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 HF
Temperature [K]	291
Detector technology	IMAGE PLATE
Collection date	2014-08-10
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5
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	27.309 - 1.651
R-factor	0.1367
Rwork	0.135
R-free	0.17050
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rx2
Data reduction software	DENZO
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.ensemble_refinement:1.13rc2_2986))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.000	1.750
High resolution limit [Å]	1.650	1.650
Rmerge	0.040	0.426
Number of reflections	18163	2230
<I/σ(I)>	25.3	2.5
Completeness [%]	93.9
Redundancy	3.9

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