4XR4
Crystal Structure of the Homospermidine Synthase (HSS) from Blastochloris viridis in Complex with NAD and Agmatine
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2) |
Synchrotron site | PETRA III, EMBL c/o DESY |
Beamline | P14 (MX2) |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2012-11-17 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 1.239530 |
Spacegroup name | P 2 21 21 |
Unit cell lengths | 54.857, 108.555, 161.323 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 9.998 - 1.626 |
R-factor | 0.1381 |
Rwork | 0.136 |
R-free | 0.17110 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4plp |
RMSD bond length | 0.020 |
RMSD bond angle | 1.337 |
Data reduction software | XDS |
Data scaling software | SCALA (3.3.20) |
Phasing software | MOLREP |
Refinement software | PHENIX ((phenix.refine: 1.9_1692)) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 90.063 | 161.323 | 1.710 |
High resolution limit [Å] | 1.626 | 5.140 | 1.630 |
Rmerge | 0.032 | 0.745 | |
Rmeas | 0.097 | 0.035 | 0.834 |
Rpim | 0.038 | 0.014 | 0.364 |
Total number of observations | 759636 | 25489 | 74969 |
Number of reflections | 119777 | ||
<I/σ(I)> | 14.1 | 42.4 | 2 |
Completeness [%] | 98.2 | 99.8 | 88.2 |
Redundancy | 6.3 | 6.1 | 4.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.8 | 291 | Na-acetate, ammonium acetate, PEG 10000, NDSB-201, agmatine |