| 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 | NSRRC BEAMLINE TPS 05A |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | NSRRC |
Beamline _diffrn_source.pdbx_synchrotron_beamline | TPS 05A |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2018-06-01 |
Detector _diffrn_detector.type | RAYONIX MX300HE |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.91932 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | HKL-2000 |
Phasing _software.classification | SHELXCD |
Refinement _software.classification | PHENIX (1.10.1_2155) |
| 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} | 57.204 62.631 29.743 90.00 121.29 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.91932 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 30.000 | 30.000 | 1.610 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.543 | 3.340 | 1.550 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.042 | 0.025 | 0.604 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.050 | 0.029 | 0.714 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.026 | 0.015 | 0.377 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 13080 | 1321 | 1250 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 16.10 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.2 | 98.4 | 95.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.7 | 3.6 | 3.4 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.999 | 0.820 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6M4T |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-03-09 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 19.7 - 1.550 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1650 / 0.1900 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |