7RMY
De Novo designed tunable protein pockets, D_3-337
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 8.2.1 |
Synchrotron site | ALS |
Beamline | 8.2.1 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2019-03-19 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.99996 |
Spacegroup name | P 41 21 2 |
Unit cell lengths | 90.723, 90.723, 108.709 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 40.570 - 3.170 |
R-factor | 0.2395 |
Rwork | 0.235 |
R-free | 0.28250 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | De novo Designed Model |
RMSD bond angle | 12.803 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | PHASER |
Refinement software | PHENIX (1.17.1_3660) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 3.280 |
High resolution limit [Å] | 3.170 | 3.170 |
Number of reflections | 7677 | 591 |
<I/σ(I)> | 12.5 | 2 |
Completeness [%] | 94.0 | |
Redundancy | 14.9 | |
CC(1/2) | 0.905 | 0.939 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | PEG 4000, glycerol, magnesium chloride, calcium chloride, and bicine-Trizma base |