4EF9

Crystal structure of dihydroorotate dehydrogenase from Leishmania major in complex with 4-Nitrophenyl isothiocyanate

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	2011-11-21
Detector	MARMOSAIC 225 mm CCD
Wavelength(s)	1.305
Spacegroup name	P 61
Unit cell lengths	143.910, 143.910, 69.621
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	22.680 - 1.600
R-factor	0.16855
Rwork	0.168
R-free	0.18490
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3gye
RMSD bond length	0.004
RMSD bond angle	1.267
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	23.470	1.690
High resolution limit [Å]	1.600	1.600
Rmerge	0.093	0.770
Number of reflections	108237
<I/σ(I)>	17.6	4.1
Completeness [%]	100.0	100
Redundancy	11.7	11

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	295	0.1M SODIUM CITRATE TRIBASIC DIHYDRATE pH 5.6, 1.3M LITHIUM SULFATE, 0.3M AMMONIUM SULFATE, VAPOR DIFFUSION, SITTING DROP, temperature 295K