5WG8
Structure of PP5C with LB-100; 7-oxabicyclo[2.2.1]heptane-2,3-dicarbonyl moiety modeled in the density
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SEALED TUBE |
Source details | BRUKER IMUS MICROFOCUS |
Temperature [K] | 100 |
Detector technology | CMOS |
Collection date | 2017-05-10 |
Detector | Bruker PHOTON II |
Wavelength(s) | 1.54 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 40.656, 91.150, 95.494 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 30.339 - 1.650 |
R-factor | 0.1624 |
Rwork | 0.159 |
R-free | 0.19610 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1s95 |
RMSD bond length | 0.009 |
RMSD bond angle | 0.950 |
Data reduction software | SAINT (Proteum 3) |
Data scaling software | SADABS (Proteum 3) |
Phasing software | PHASER |
Refinement software | PHENIX (1.11.1_2575) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 30.340 | 1.709 |
High resolution limit [Å] | 1.650 | 1.650 |
Rmerge | 0.142 | 0.738 |
Rpim | 0.050 | 0.420 |
Number of reflections | 43438 | 4165 |
<I/σ(I)> | 23.6 | 3.5 |
Completeness [%] | 99.7 | 97.5 |
Redundancy | 8 | 3.6 |
CC(1/2) | 0.990 | 0.671 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8 | 289.15 | 10 mM Tris-HCl pH 8.0, 35% 2-methyl-2,4-pentanediol, and 10% polyethylene glycol methyl ether 5000 |