6KKV

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]	100
Detector technology	IMAGE PLATE
Collection date	2019-01-24
Detector	MAR scanner 345 mm plate
Wavelength(s)	0.9795
Spacegroup name	P 61 2 2
Unit cell lengths	95.402, 95.402, 201.281
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.104 - 2.560
R-factor	0.234
Rwork	0.232
R-free	0.27780
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 (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.700	47.700	2.670
High resolution limit [Å]	2.560	8.870	2.560
Rmerge	0.134	0.032	0.993
Rmeas	0.140	0.034	1.038
Rpim	0.041	0.011	0.299
Total number of observations	209155	4813	25623
Number of reflections	18263	536	2165
<I/σ(I)>	17.7	46.5	2.9
Completeness [%]	100.0	98.6	100
Redundancy	11.5	9	11.8
CC(1/2)	0.998	0.999	0.851

Crystallization Conditions

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