6KSC

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	95.290, 95.290, 201.879
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.268 - 2.400
R-factor	0.2719
Rwork	0.270
R-free	0.30820
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]	47.650	47.650	2.490
High resolution limit [Å]	2.400	8.980	2.400
Rmerge	0.098	0.018	0.994
Rmeas	0.102	0.020	1.040
Rpim	0.029	0.006	0.298
Total number of observations	246998	4347	26650
Number of reflections	21664	468	2232
<I/σ(I)>	14.5	29.5	2.3
Completeness [%]	99.1	93.2	99.8
Redundancy	11.4	9.3	11.9
CC(1/2)	0.999	1.000	0.777

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