4DDR

Human dihydrofolate reductase complexed with NADPH and P218

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2008-10-01
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	H 3
Unit cell lengths	85.285, 85.285, 77.131
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.310 - 2.050
Rwork	0.205
R-free	0.24900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hfr
RMSD bond length	0.007
RMSD bond angle	1.400
Data reduction software	d*TREK (7.1SSI)
Data scaling software	d*TREK (7.1SSI)
Phasing software	MOLREP
Refinement software	CNS (1.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	33.310	33.310	2.120
High resolution limit [Å]	2.050	4.410	2.050
Rmerge	0.070	0.049	0.244
Total number of observations		4261	4018
Number of reflections	13123
<I/σ(I)>	5.2	10.1	1.8
Completeness [%]	95.1	97.5	93.2
Redundancy	1.64	1.58	1.64

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		295	2.78M Ammonium sulphate, 100mM K2HPO4, 3%(v/v) Ethanol, VAPOR DIFFUSION, HANGING DROP, temperature 295K