3KMF
Room Temperature Time-of-Flight Neutron Diffraction Study of Deoxy Human Normal Adult Hemoglobin
Experimental procedure
| Experimental method | LAUE |
| Source type | NUCLEAR REACTOR |
| Source details | LANSCE BEAMLINE PCS |
| Synchrotron site | LANSCE |
| Beamline | PCS |
| Temperature [K] | 298 |
| Detector technology | AREA DETECTOR |
| Collection date | 2007-11-25 |
| Detector | TIME-OF-FLIGHT MULTIWIRE HE3 |
| Wavelength(s) | 0.6-7.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 63.790, 84.450, 54.350 |
| Unit cell angles | 90.00, 99.33, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.000 |
| Rwork | 0.250 |
| R-free | 0.30000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2dxm |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.034 |
| Data reduction software | d*TREK (MODIFIED FOR NEUTRON) |
| Data scaling software | LAUENORM (MODIFIED FOR NEUTRON) |
| Phasing software | nCNS |
| Refinement software | nCNS |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 53.700 | 2.110 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.203 | 0.339 |
| Number of reflections | 33302 | |
| <I/σ(I)> | 4.3 | 1.5 |
| Completeness [%] | 86.7 | 74.6 |
| Redundancy | 3.1 | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | batch | 6.7 | 293 | D2O, BATCH, ammonium sulfate, pH 6.7, batch, temperature 293K |
