3N2J
Azurin H117G, oxidized form
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | EMBL/DESY, HAMBURG BEAMLINE X12 |
Synchrotron site | EMBL/DESY, HAMBURG |
Beamline | X12 |
Temperature [K] | 100 |
Detector technology | CCD |
Detector | MARMOSAIC 225 mm CCD |
Wavelength(s) | 1.0 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 47.545, 170.008, 85.737 |
Unit cell angles | 90.00, 89.98, 90.00 |
Refinement procedure
Resolution | 47.280 - 1.350 |
R-factor | 0.1739 |
Rwork | 0.172 |
R-free | 0.20180 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4azu |
RMSD bond length | 0.010 |
RMSD bond angle | 1.340 |
Data reduction software | DENZO |
Data scaling software | SCALEPACK |
Phasing software | MOLREP |
Refinement software | BUSTER (2.9.4) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 100.000 | 1.450 |
High resolution limit [Å] | 1.350 | 1.350 |
Rmerge | 0.084 | 0.377 |
Number of reflections | 273202 | |
<I/σ(I)> | 7.6 | 2.6 |
Completeness [%] | 91.9 | 88.8 |
Redundancy | 2.79 | 2.26 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.7 | 293 | 31 % PEG 2000 MME 0.1 M Tris/HCl pH 8.7 , VAPOR DIFFUSION, SITTING DROP, temperature 293K |