| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | SYNCHROTRON |
Source details _diffrn_source.type | APS BEAMLINE 19-ID |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 19-ID |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2016-07-13 |
Detector _diffrn_detector.type | ADSC QUANTUM 315r |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97926 |
| Software | |
Data reduction _software.classification | HKL-3000 |
Data scaling _software.classification | HKL-3000 |
Phasing _software.classification | PHENIX |
Refinement _software.classification | PHENIX (1.14_3260) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 79.028 74.377 106.076 90.00 96.97 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97926 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 2.290 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.250 | 6.100 | 2.250 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.095 | 0.061 | 1.447 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.101 | 0.065 | 1.552 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.034 | 0.022 | 0.548 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 59039 | 3045 | 2921 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 5.60 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.1 | 98.9 | 98.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 8.5 | 8.7 | 7.4 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.946 | 0.998 | 0.708 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6NIH |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-12-27 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 46.4 - 2.300 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2435 / 0.2736 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 2z7x |