6DWG

Crystal structure of Leishmania major dihydroorotate dehydrogenase mutant Q139A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	LNLS BEAMLINE W01B-MX2
Synchrotron site	LNLS
Beamline	W01B-MX2
Temperature [K]	100
Detector technology	CCD
Collection date	2014-06-18
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.45900
Spacegroup name	P 61
Unit cell lengths	143.469, 143.469, 69.737
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.960 - 1.900
R-factor	0.175
Rwork	0.174
R-free	0.19500
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gye
RMSD bond length	0.006
RMSD bond angle	1.267
Data reduction software	XDS
Data scaling software	Aimless (0.5.15)
Phasing software	MOLREP (11.5.05)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.960	46.960	1.940
High resolution limit [Å]	1.900	9.110	1.900
Rmerge	0.054	0.030	0.380
Rmeas	0.060	0.034	0.422
Rpim	0.025	0.014	0.180
Number of reflections	64497	624	4140
<I/σ(I)>	18.8
Completeness [%]	99.9	98.1	99.9
Redundancy	5.4	5.3	5.3
CC(1/2)	0.999	0.998	0.900

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	293	0.1M sodium citrate tribasic dihydrate pH 5.6, 1.1M lithium sulfate, 0.45M ammonium sulfate