| 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 | SSRF BEAMLINE BL19U1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL19U1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2017-07-17 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9778 |
| Software | |
Data scaling _software.classification | Aimless (0.5.32) |
Phasing _software.classification | MOLREP |
Refinement _software.classification | REFMAC (5.8.0158) |
| 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} | 89.53 96.13 114.24 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97780 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 89.530 | 89.530 | 3.130 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.950 | 8.850 | 2.950 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.182 | 0.118 | 0.575 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.214 | 0.143 | 0.671 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.110 | 0.078 | 0.338 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 73288 | 2721 | 12127 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 20868 | 852 | 3340 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 5.40 | 11.30 | 2.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.0 | 97.0 | 98.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.5 | 3.2 | 3.6 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.955 | 0.936 | 0.722 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6A5Z |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-06-25 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 73.5 - 2.950 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2214 / 0.2820 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |