6WGY

Crystal structure of a Putative citrate synthase 2 from Mycobacterium bovis in complex with citrate

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E+ SUPERBRIGHT
Temperature [K]	100
Detector technology	CCD
Collection date	2020-02-17
Detector	RIGAKU SATURN 944+
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	127.140, 153.370, 100.580
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.430 - 2.300
R-factor	0.1748
Rwork	0.174
R-free	0.22520
Structure solution method	SAD
RMSD bond length	0.007
RMSD bond angle	0.813
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELXDE
Refinement software	PHENIX (1.18rc4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.360
High resolution limit [Å]	2.300	10.290	2.300
Rmerge	0.093	0.050	0.640
Rmeas	0.097	0.053	0.663
Number of reflections	87868	1097	6418
<I/σ(I)>	19.33	40.54	5.07
Completeness [%]	99.9	98	99.8
Redundancy	14.398	10.989	14.528
CC(1/2)	0.999	0.998	0.956

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	290	Micolytic MCSG-1 screen, condition D7: 20% (w/V) PEG 3000, 100mM sodium citrate tribasic / citric acid pH 5.5: MyboA.00896.a.AE1.PS38615 (originally labelled as MythA.10611.a.AE1.PS38615) at 34.35 mg/ml. For phasing the crystal was incubated for 20sec in a mix of 90% reservoir and 10% 2.5M NaI in ethylene glycol, followed by an incubation for 20sec in 80% reservoir and 20% 2.5M NaI in ethylene glycol. The sample was then vitirfied. tray 314035d7: cryo: 20% PEG with 2.5M NaI: puck dvf9-2.