7JX5
Crystal Structure of N-Phenylalanine Peptoid-modified Collagen Triple Helix
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-2 |
| Synchrotron site | SSRL |
| Beamline | BL9-2 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2018-07-10 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.97946 |
| Spacegroup name | P 1 |
| Unit cell lengths | 20.442, 31.332, 35.408 |
| Unit cell angles | 88.72, 74.96, 89.79 |
Refinement procedure
| Resolution | 34.190 - 1.100 |
| R-factor | 0.1544 |
| Rwork | 0.151 |
| R-free | 0.19810 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 7jx4.pdb |
| RMSD bond length | 0.014 |
| RMSD bond angle | 2.010 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.7.1) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0258) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 34.190 | 34.190 | 1.120 |
| High resolution limit [Å] | 1.100 | 6.000 | 1.100 |
| Rmerge | 0.107 | 0.046 | 4.146 |
| Rmeas | 0.111 | 0.048 | 4.334 |
| Rpim | 0.029 | 0.012 | 1.237 |
| Total number of observations | 446025 | 3277 | 12809 |
| Number of reflections | 31530 | 208 | 1141 |
| <I/σ(I)> | 17.8 | 58.1 | 1.4 |
| Completeness [%] | 90.6 | 98.6 | 66.3 |
| Redundancy | 14.1 | 15.8 | 11.2 |
| CC(1/2) | 0.999 | 0.999 | 0.459 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 7 | 294 | 0.3 micro-l protein (NlysX-CMP7 [Ac-(GlyProHyp)3-GlyNpheHyp-(GlyProHyp)3]) in water at 10 mg/ml, mixed with 0.3 micro-l crystallization buffer containing 2.4 M sodium malonate dibasic monohydrate. |
