7L9U

Crystal Structure of S-adenosylmethionine-dependent methyltransferase UmaA from Mycobacterium tuberculosis in complex with a 12-mer PEG

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2020-12-10
Detector	RAYONIX MX-300
Wavelength(s)	0.97872
Spacegroup name	P 32 2 1
Unit cell lengths	103.020, 103.020, 49.760
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.460 - 1.550
R-factor	0.158
Rwork	0.157
R-free	0.17530
Structure solution method	SAD
RMSD bond length	0.009
RMSD bond angle	0.978
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (1.19rc4 4035)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.590
High resolution limit [Å]	1.550	6.930	1.550
Rmerge	0.034	0.027	0.606
Rmeas	0.037	0.030	0.653
Number of reflections	44265	525	3260
<I/σ(I)>	27.33	62.03	2.98
Completeness [%]	99.8	93.8	100
Redundancy	7.337	6.476	7.097
CC(1/2)	1.000	0.998	0.853

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	287	Microlytics MCSG1 screen, condition C9: 32% (w/V) PEG 4000, 800mM lithium chloride, 100mM Tris Base/ HCl pH 8.50: MytuD.00149.b.B1.PW38903, tray 318922c9, cryo: 15% EG, puck ynm8-4. For phasing, a crystal from the same screen and well set up with 5mM AMPPNP/MgCl2 was incubated for 20sec in a solution of 10% saturated NaI in EG + 90% reservoir, followed by a 20sec soak in 20% of saturated NaI in EG + 80% reservoir: tray 318925c9, cryo: 20% EG + NaI: puck zxc1-11. Anomalous data were collected at the home source at CuKalpha radiation.
1	VAPOR DIFFUSION, SITTING DROP	8.5	287	Microlytics MCSG1 screen, condition C9: 32% (w/V) PEG 4000, 800mM lithium chloride, 100mM Tris Base/ HCl pH 8.50: MytuD.00149.b.B1.PW38903, tray 318922c9, cryo: 15% EG, puck ynm8-4. For phasing, a crystal from the same screen and well set up with 5mM AMPPNP/MgCl2 was incubated for 20sec in a solution of 10% saturated NaI in EG + 90% reservoir, followed by a 20sec soak in 20% of saturated NaI in EG + 80% reservoir: tray 318925c9, cryo: 20% EG + NaI: puck zxc1-11. Anomalous data were collected at the home source at CuKalpha radiation.