6KRH

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	95.549, 95.549, 200.589
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	43.130 - 2.600
R-factor	0.226
Rwork	0.224
R-free	0.26400
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	Outer shell
Low resolution limit [Å]	47.770	2.720
High resolution limit [Å]	2.600	2.600
Rmerge	0.140	0.898
Rmeas	0.147	0.943
Rpim	0.045	0.285
Total number of observations	184962	22503
Number of reflections	17451	2073
<I/σ(I)>	17.7	3.1
Completeness [%]	100.0	100
Redundancy	10.6	10.9
CC(1/2)	0.998	0.852

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