3QLS

Candida albicans dihydrofolate reductase complexed with NADPH and 6-methyl-5-[3-methyl-3-(3,4,5-trimethoxyphenyl)but-1-yn-1-yl]pyrimidine-2,4-diamine (UCP115A)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	CCD
Collection date	2010-05-02
Detector	ADSC QUANTUM 315
Wavelength(s)	1.100
Spacegroup name	P 1 21 1
Unit cell lengths	37.897, 66.475, 75.538
Unit cell angles	90.00, 93.18, 90.00

Refinement procedure

Resolution	49.880 - 1.733
R-factor	0.1712
Rwork	0.169
R-free	0.20670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1aoe
RMSD bond length	0.008
RMSD bond angle	0.950
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.760
High resolution limit [Å]	1.730	4.690	1.730
Rmerge	0.085	0.034	0.258
Number of reflections	35418
<I/σ(I)>	17.9
Completeness [%]	90.8	98.9	47.3
Redundancy	3.8	4	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	PEG 3350, KMES, glycine, pH 6.5, vapor diffusion, hanging drop, temperature 277K