6KJM

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	95.728, 95.728, 201.347
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.227 - 2.200
R-factor	0.2175
Rwork	0.216
R-free	0.24620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1zau
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	46.570	46.570	2.270
High resolution limit [Å]	2.200	9.070	2.200
Rmerge	0.111	0.026	0.879
Rmeas	0.119	0.028	0.939
Rpim	0.041	0.010	0.323
Total number of observations	227755	3199	19645
Number of reflections	28579	511	2420
<I/σ(I)>	15.9	47.5	2.7
Completeness [%]	100.0	99	100
Redundancy	8	6.3	8.1
CC(1/2)	0.998	1.000	0.790

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