7UA7
Crystal structure of indoline 9 with KPC-2
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | APS BEAMLINE 19-BM |
Synchrotron site | APS |
Beamline | 19-BM |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2020-02-06 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 1.0 |
Spacegroup name | P 2 21 21 |
Unit cell lengths | 56.844, 58.747, 76.290 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 46.546 - 2.247 |
R-factor | 0.1818 |
Rwork | 0.177 |
R-free | 0.22950 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3c5a |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASER (2.8.3) |
Refinement software | PHENIX (1.16_3549) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 50.000 | 50.000 | 2.290 |
High resolution limit [Å] | 2.247 | 6.100 | 2.250 |
Rmerge | 0.111 | 0.053 | 0.366 |
Rmeas | 0.120 | 0.057 | 0.400 |
Rpim | 0.045 | 0.022 | 0.158 |
Number of reflections | 12678 | 724 | 610 |
<I/σ(I)> | 8.2 | ||
Completeness [%] | 99.9 | 100 | 98.9 |
Redundancy | 7 | 6.4 | 6.1 |
CC(1/2) | 0.995 | 0.960 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | 2 M Ammonium Sulfate, 5%(v/v) Ethanol |