3QLR

Candida albicans dihydrofolate reductase complexed with NADPH and 6-methyl-5-[(3R)-3-(3,4,5-trimethoxyphenyl)pent-1-yn-1-yl]pyrimidine-2,4-diamine (UCP112A)

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	2010-05-03
Detector	ADSC QUANTUM 315
Wavelength(s)	1.100
Spacegroup name	P 1 21 1
Unit cell lengths	37.990, 66.266, 75.888
Unit cell angles	90.00, 92.93, 90.00

Refinement procedure

Resolution	37.900 - 2.149
R-factor	0.1789
Rwork	0.175
R-free	0.24410
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1aoe
RMSD bond length	0.010
RMSD bond angle	1.324
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	2.190
High resolution limit [Å]	2.149	5.830	2.149
Rmerge	0.067	0.056	0.124
Number of reflections	20375
<I/σ(I)>	19.4
Completeness [%]	98.8	98.5	98
Redundancy	3.7	3.8	3.7

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