7C49
nicA2 with cofactor FAD and substrate nicotine
Experimental procedure
Experimental method | MAD |
Source type | SYNCHROTRON |
Source details | SSRF BEAMLINE BL17U |
Synchrotron site | SSRF |
Beamline | BL17U |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2017-05-02 |
Detector | ADSC QUANTUM 315 |
Wavelength(s) | 0.979 |
Spacegroup name | P 41 |
Unit cell lengths | 81.787, 81.787, 164.866 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 39.840 - 2.250 |
R-factor | 0.178 |
Rwork | 0.176 |
R-free | 0.21410 |
Structure solution method | AB INITIO PHASING |
RMSD bond length | 0.009 |
RMSD bond angle | 1.251 |
Data reduction software | xia2 |
Data scaling software | xia2 |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 81.790 | 2.330 |
High resolution limit [Å] | 2.250 | 2.250 |
Rmerge | 0.076 | 0.529 |
Number of reflections | 51361 | 5128 |
<I/σ(I)> | 8.6 | |
Completeness [%] | 95.7 | |
Redundancy | 3.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 293 | PEG3350, Tris-Hcl |