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 |