4PDJ

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	291
Detector technology	IMAGE PLATE
Collection date	2013-09-10
Detector	RIGAKU
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	34.293, 45.625, 98.974
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.403 - 1.994
R-factor	0.2322
Rwork	0.230
R-free	0.27070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1rx2
RMSD bond length	0.092
RMSD bond angle	0.915
Data reduction software	SCALA
Data scaling software	SCALA
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: dev_1358))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	30.000	2.100	1.700
High resolution limit [Å]	1.599	1.994	1.599
Rmerge			0.310
Number of reflections	20751
<I/σ(I)>	5.3		3.2
Completeness [%]	79.3		61.3
Redundancy	7.5		5.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	291	40mg/mL DHFR-folate-NADP+ complex, 12% (v/v) PEG400, 100 mM MnCl2, 20 mM imidazole, pH7.0
1	VAPOR DIFFUSION, SITTING DROP	7	291	40mg/mL DHFR-folate-NADP+ complex, 12% (v/v) PEG400, 100 mM MnCl2, 20 mM imidazole, pH7.0