7REF

Structure of MS3494 from Mycobacterium smegmatis

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.91965, 0.91995, 0.88874
Spacegroup name	P 6
Unit cell lengths	98.828, 98.828, 45.477
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	33.480 - 2.100
R-factor	0.1575
Rwork	0.154
R-free	0.19890
Structure solution method	MAD
RMSD bond length	0.009
RMSD bond angle	1.437
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	SHELXCD
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.480	2.160
High resolution limit [Å]	2.100	2.100
Rmerge	0.105	0.528
Number of reflections	15038	1171
<I/σ(I)>	19.4
Completeness [%]	99.6
Redundancy	10.2
CC(1/2)	0.998	0.930

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	26 % PEG 4K, 0.2 M Lithium acetate (pH 7.5)