4H98

Candida glabrata dihydrofolate reductase complexed with NADPH and 5-{3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methoxyphenyl]prop-1-yn-1-yl}-6-ethylpyrimidine-2,4-diamine (UCP1018)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-05-11
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 41
Unit cell lengths	42.706, 42.706, 230.460
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.710 - 2.900
R-factor	0.22552
Rwork	0.223
R-free	0.28486
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3cse
RMSD bond length	0.005
RMSD bond angle	1.004
Data reduction software	d*TREK (9.9.8.8L)
Data scaling software	d*TREK
Phasing software	PHASER
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.710	42.710	3.000
High resolution limit [Å]	2.900	6.240	2.900
Rmerge	0.146	0.091	0.412
Number of reflections	8015
<I/σ(I)>	5.1	10.5	2.4
Completeness [%]	88.1	98.5	82.3
Redundancy	2.61	3.28	2.84

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	PEG 4000, MgCl, Tris, pH 8.5, vapor diffusion, hanging drop, temperature 277K