6KSD

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	2019-01-25
Detector	MAR scanner 345 mm plate
Wavelength(s)	0.9795
Spacegroup name	P 61 2 2
Unit cell lengths	95.750, 95.750, 199.802
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	46.557 - 2.500
R-factor	0.267
Rwork	0.266
R-free	0.29500
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]	46.560	46.560	2.600
High resolution limit [Å]	2.500	9.010	2.500
Rmerge	0.121	0.049	0.853
Rmeas	0.128	0.052	0.894
Rpim	0.039	0.017	0.265
Total number of observations	210719	4412	24179
Number of reflections	19550	508	2153
<I/σ(I)>	12.4	25.9	2.8
Completeness [%]	100.0	97.8	100
Redundancy	10.8	8.7	11.2
CC(1/2)	0.998	0.997	0.950

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.6	298.15	0.1M HEPES NA pH=7.6 0.1M NaCl 1.5M Ammonium Sulfate