7EI2
Structure of human NNMT in complex with macrocyclic peptide 8
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU MICROMAX-007 HF |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2018-07-10 |
| Detector | RIGAKU RAXIS IV++ |
| Wavelength(s) | 1.54178 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 83.693, 67.645, 44.300 |
| Unit cell angles | 90.00, 104.00, 90.00 |
Refinement procedure
| Resolution | 51.980 - 2.080 |
| R-factor | 0.187 |
| Rwork | 0.184 |
| R-free | 0.24640 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3rod |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.594 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP (11.6.02) |
| Refinement software | REFMAC (5.8.0218) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 52.000 | 50.000 | 2.150 |
| High resolution limit [Å] | 2.080 | 4.480 | 2.080 |
| Rmerge | 0.053 | 0.029 | 0.380 |
| Rmeas | 0.057 | 0.032 | 0.413 |
| Rpim | 0.021 | 0.012 | 0.161 |
| Number of reflections | 14497 | 1470 | 1455 |
| <I/σ(I)> | 17.2 | ||
| Completeness [%] | 99.9 | 99.6 | 99.8 |
| Redundancy | 7.1 | 7.1 | 6.3 |
| CC(1/2) | 0.999 | 0.941 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 277 | 0.2M Sodium iodide, 0.1M Bis-Tris propane pH7.5, 20% w/v PEG 3350 |
