8B5U

Crystal structure of Quinonoid dihydropteridine reductase from Leishmania donovani

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-05-13
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97625
Spacegroup name	P 65 2 2
Unit cell lengths	66.762, 66.762, 242.920
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.100 - 1.800
R-factor	0.1994
Rwork	0.198
R-free	0.22190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dir
RMSD bond length	0.013
RMSD bond angle	1.737
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	48.580	48.580	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.069	0.052
Rmeas	0.071	0.055
Rpim	0.017	0.015	0.477
Number of reflections	29308	343	1760
<I/σ(I)>	21.6
Completeness [%]	100.0	99.4	100
Redundancy	18.8	13.9	19.5
CC(1/2)	0.998	0.993	0.793

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	13-18% PEG 8000, 20% Glycerol