| 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 | SPRING-8 BEAMLINE BL41XU |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SPring-8 |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL41XU |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2019-07-23 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.0 |
| Software | |
Data reduction _software.classification | XDS (Mar 15, 2019) |
Data scaling _software.classification | Aimless (0.7.4) |
Phasing _software.classification | PHASER (2.8.2) |
Refinement _software.classification | REFMAC (5.8.0253) |
| 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} | 123.031 55.947 133.156 90.00 98.27 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 48.460 | 48.420 | 2.330 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.280 | 11.640 | 2.280 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.140 | 0.045 | 1.629 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.170 | 0.055 | 1.984 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.095 | 0.032 | 1.116 |
Total number of observations _reflns_shell.number_measured_all | - | 1637 | 12565 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 80208 | 620 | 4394 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 5.40 | 19.90 | 0.70 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.6 | 89.8 | 93.6 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.9 | 2.6 | 2.9 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.993 | 0.994 | 0.338 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6KYE |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-09-18 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 48.4 - 2.280 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2260 / 0.2677 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 2DN3 |