6LW8

Structural basis for domain rotation during adenylation of active site K123 and fragment library screening against NAD+ -dependent DNA ligase from Mycobacterium tuberculosis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	RRCAT INDUS-2 BEAMLINE PX-BL21
Synchrotron site	RRCAT INDUS-2
Beamline	PX-BL21
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	2019-12-10
Detector	MAR scanner 345 mm plate
Wavelength(s)	0.9795
Spacegroup name	P 61 2 2
Unit cell lengths	95.390, 95.390, 201.683
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.116 - 2.401
R-factor	0.2408
Rwork	0.239
R-free	0.27000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zau
Data reduction software	XDS
Data scaling software	Aimless (0.7.3)
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.700	47.700	2.490
High resolution limit [Å]	2.400	8.980	2.400
Rmerge	0.043	0.016	0.651
Rmeas	0.045	0.017	0.678
Rpim	0.013	0.006	0.186
Total number of observations	274459	4898	28859
Number of reflections	22031	523	2234
<I/σ(I)>	38.2	101.5	4.2
Completeness [%]	99.9	98.9	99.5
Redundancy	12.5	9.4	12.9
CC(1/2)	1.000	1.000	0.918

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.6	298	0.1M HEPES Na 0.1M NaCl 1.5M Ammonium Sulfate