6DGS

Crystal Structure of Leishmania major dihydroorotate dehydrogenase mutant Y142A

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	PIXEL
Collection date	2016-06-01
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.45868
Spacegroup name	P 61
Unit cell lengths	140.651, 140.651, 68.001
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	121.807 - 1.750
R-factor	0.1653
Rwork	0.164
R-free	0.18830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gye
RMSD bond length	0.011
RMSD bond angle	1.503
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP (11.5.05)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	121.807	48.885	1.840
High resolution limit [Å]	1.750	5.530	1.750
Rmerge		0.064	0.657
Rmeas	0.116	0.067	0.742
Rpim	0.040	0.021	0.339
Number of reflections	77370	2565	11260
<I/σ(I)>	11.2	8.5	1.1
Completeness [%]	100.0	99.9	100
Redundancy	7.8	9.8	4.8

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