4XQE
Crystal Structure of the Homospermidine Synthase (HSS) variant H296S 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 | 2013-05-17 |
Detector | DECTRIS PILATUS 6M-F |
Wavelength(s) | 0.976300 |
Spacegroup name | P 2 21 21 |
Unit cell lengths | 60.251, 110.102, 157.851 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 10.000 - 1.300 |
R-factor | 0.1489 |
Rwork | 0.147 |
R-free | 0.18540 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4plp |
RMSD bond length | 0.009 |
RMSD bond angle | 1.369 |
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] | 90.305 | 110.102 | 1.120 |
High resolution limit [Å] | 1.060 | 3.360 | 1.060 |
Rmerge | 0.042 | 7.093 | |
Rmeas | 0.255 | 0.046 | 7.965 |
Rpim | 0.102 | 0.018 | 3.519 |
Total number of observations | 2710914 | 93659 | 250173 |
Number of reflections | 448785 | ||
<I/σ(I)> | 4.3 | 34.5 | 0.1 |
Completeness [%] | 95.7 | 99.8 | 79.4 |
Redundancy | 6 | 6 | 4.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 4.6 | 291 | Na-acetate, ammoniumacetate, PEG 10000, NDSB-201, agmatine |