| 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 | NSLS-II BEAMLINE 17-ID-2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | NSLS-II |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 17-ID-2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2020-05-15 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.979329 |
| Software | |
Data reduction _software.classification | DIALS (2.2.4-g04de204b4-release) |
Data scaling _software.classification | Aimless (0.7.4) |
Phasing _software.classification | MOLREP (11.7.02) |
Refinement _software.classification | REFMAC (5.8.0258) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 36.030 64.571 73.536 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97933 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 36.770 | 36.770 | 1.990 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.950 | 8.920 | 1.950 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.123 | 0.080 | 0.783 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.133 | 0.089 | 0.838 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.050 | 0.036 | 0.291 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 13064 | 174 | 877 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 8.50 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.3 | 99.4 | 95.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.4 | 5.9 | 7.6 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.934 | 0.992 | 0.893 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6Z4U |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-05-25 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 36.8 - 1.950 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2175 / 0.2567 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 2CME |