| 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 BL18U1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL18U1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2017-01-06 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9778 |
| Software | |
Data reduction _software.classification | HKL-2000 (2000) |
Data scaling _software.classification | Aimless (0.7.2) |
Phasing _software.classification | PHASER (2.7.0) |
Refinement _software.classification | REFMAC (5.8.0230) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 97.774 111.843 127.507 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 | 48.590 | 48.540 | 2.430 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.360 | 10.020 | 2.360 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.147 | 0.060 | 1.200 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.162 | 0.067 | 1.302 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.066 | 0.027 | 0.500 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 56712 | 847 | 4293 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 7.80 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.9 | 98.1 | 92.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.2 | 5.8 | 6.6 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.994 | 0.995 | 0.750 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6ECK |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-08-08 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 48.6 - 2.360 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2035 / 0.2750 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB entry 4IP7 |