7BO2
Notum Fragment_130 (4H-thieno[3,2-c]chromene-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 | 2017-01-09 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.9282 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 60.795, 72.495, 79.114 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 53.450 - 1.210 |
R-factor | 0.2001 |
Rwork | 0.199 |
R-free | 0.21940 |
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] | 72.500 | 1.230 |
High resolution limit [Å] | 1.210 | 1.210 |
Number of reflections | 107043 | 5183 |
<I/σ(I)> | 14 | |
Completeness [%] | 100.0 | |
Redundancy | 10.9 | |
CC(1/2) | 1.000 | 0.593 |
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 |