7BN5
Notum fragment_1 (2-(isoquinolin-1-ylsulfanyl)acetic acid)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04 |
Synchrotron site | Diamond |
Beamline | I04 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-09-17 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.97951 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 59.580, 71.270, 78.840 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 52.870 - 2.220 |
R-factor | 0.2147 |
Rwork | 0.213 |
R-free | 0.25470 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4uz1 |
Data reduction software | xia2 |
Data scaling software | xia2 |
Phasing software | MOLREP |
Refinement software | PHENIX (1.18.2_3874) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 59.580 | 2.260 |
High resolution limit [Å] | 2.220 | 2.220 |
Number of reflections | 17080 | 768 |
<I/σ(I)> | 20.7 | |
Completeness [%] | 99.6 | |
Redundancy | 12.1 | |
CC(1/2) | 0.999 | 0.523 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 296 | 1.5 M Ammonium Sulphate 0.1 M Sodium Citrate, pH4.2 |