7BN8
Notum fragment_3 (4H,5H-naphtho[1,2-b]thiophene-2-carboxylic acid)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | DIAMOND BEAMLINE I04-1 |
Synchrotron site | Diamond |
Beamline | I04-1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2016-12-09 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.9282 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 60.440, 72.426, 79.347 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 53.490 - 1.780 |
R-factor | 0.2018 |
Rwork | 0.200 |
R-free | 0.23250 |
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] | 72.430 | 1.810 |
High resolution limit [Å] | 1.780 | 1.780 |
Number of reflections | 34091 | 1453 |
<I/σ(I)> | 10.3 | |
Completeness [%] | 99.5 | |
Redundancy | 12.7 | |
CC(1/2) | 0.998 | 0.678 |
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 |