6SBR
The crystal structure of PfA-M1 in complex with 7-amino-1,4-dibromo-5,7,8,9-tetrahydrobenzocyclohepten-6-one
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ESRF BEAMLINE ID30B |
Synchrotron site | ESRF |
Beamline | ID30B |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-09-05 |
Detector | DECTRIS PILATUS3 6M |
Wavelength(s) | 0.97625 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 77.161, 109.662, 113.519 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 63.815 - 1.540 |
R-factor | 0.1449 |
Rwork | 0.143 |
R-free | 0.18100 |
Structure solution method | FOURIER SYNTHESIS |
Starting model (for MR) | 6sbq |
Data reduction software | XDS |
Data scaling software | Aimless (0.7.3) |
Phasing software | PHENIX |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 63.815 | 63.815 | 1.520 |
High resolution limit [Å] | 1.430 | 4.290 | 1.430 |
Rmerge | 0.080 | 0.035 | 11.977 |
Rmeas | 0.089 | 0.039 | 13.268 |
Total number of observations | 929050 | ||
Number of reflections | 172697 | 6939 | 27043 |
<I/σ(I)> | 10.98 | 38.84 | 0.15 |
Completeness [%] | 97.6 | 98.8 | 95.4 |
Redundancy | 5.38 | 5.189 | 5.336 |
CC(1/2) | 0.998 | 0.998 | 0.140 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 20% PEG 3350, 0.1M BIS-TRIS propane pH 6.5, 0.2M sodium malonate dibasic |