7K46

Crystal Structure of a putative aspartate carbamoyltransferase Leishmania major Friedlin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2018-08-18
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	I 2 3
Unit cell lengths	136.240, 136.240, 136.240
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.170 - 1.900
R-factor	0.1538
Rwork	0.152
R-free	0.17580
Structure solution method	SAD
RMSD bond length	0.006
RMSD bond angle	0.794
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.18.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.950
High resolution limit [Å]	1.900	8.500	1.900
Rmerge	0.059	0.024	0.563
Rmeas	0.061	0.025	0.595
Number of reflections	33187	410	2436
<I/σ(I)>	32.55	93.4	4.21
Completeness [%]	100.0	99.3	100
Redundancy	15.975	19.637	9.661
CC(1/2)	1.000	1.000	0.933

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	287	Microlytic MCSG1 screen, condition G7: 25% (w/V) PEG 3350, 100mM Tris base / HCl pH 8.5: LemaA.01332.a.AE1.PS38633 (originally labelled as MyavA.00358.f.AE1.PS38633) at 13.16mg/ml; tray 315258 G7; cryo: 20% EG in 2 steps; puck: ddy3-5. For phasing a crystal from the same tray, condition D4 (200mM sodium thiocyanate, 20% (w/V) PEG 3350) was soaked for 15 sec in a mix of 90% reservoir and 10% 2.5M NaI in EG, followed by a 15sec soak in a mix of 80% reservoir and 20% 2.5m NaI in EG: tray 315258 d4: puck ddy3-3