3QLZ

Candida glabrata dihydrofolate reductase complexed with NADPH and 5-[3-(2,5-dimethoxyphenyl)prop-1-yn-1-yl]-6-propylpyrimidine-2,4-diamine (UCP130B)

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	2009-01-30
Detector	ADSC QUANTUM 315
Wavelength(s)	1.100
Spacegroup name	P 41
Unit cell lengths	42.607, 42.607, 230.236
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.780 - 1.940
R-factor	0.2083
Rwork	0.206
R-free	0.24460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3cse
RMSD bond length	0.011
RMSD bond angle	0.970
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	2.010
High resolution limit [Å]	1.940	4.180	1.940
Rmerge	0.110	0.046	0.319
Number of reflections	27675
<I/σ(I)>	11.6
Completeness [%]	91.5	67.7	94.1
Redundancy	4.1	3.5	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	PEG 4000, MgCl2, Tris, pH 8.5, vapor diffusion, hanging drop, temperature 277K