5NML
Nb36 Ser85Cys with Hg bound
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1) |
Synchrotron site | PETRA III, EMBL c/o DESY |
Beamline | P13 (MX1) |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2017-02-15 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 1.008 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 83.960, 99.110, 85.410 |
Unit cell angles | 90.00, 105.77, 90.00 |
Refinement procedure
Resolution | 45.415 - 2.500 |
R-factor | 0.2392 |
Rwork | 0.238 |
R-free | 0.26460 |
Structure solution method | SAD |
RMSD bond length | 0.002 |
RMSD bond angle | 0.658 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | SOLVE |
Refinement software | PHENIX |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 45.415 | 45.415 | 2.560 |
High resolution limit [Å] | 2.500 | 11.180 | 2.500 |
Rmerge | 0.072 | 0.024 | 1.276 |
Rmeas | 0.087 | 0.029 | 1.722 |
Number of reflections | 85113 | 1017 | 4087 |
<I/σ(I)> | 10.35 | 39.18 | 0.57 |
Completeness [%] | 92.8 | 97.9 | 60.8 |
Redundancy | 3.151 | 3.333 | 2 |
CC(1/2) | 0.998 | 0.999 | 0.157 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 7 | 292 | 0.2 M NaMalonate pH 7, 20% w/v PEG 3350 |