| 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 BL44XU |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SPring-8 |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL44XU |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2015-06-18 |
Detector _diffrn_detector.type | ADSC QUANTUM 210 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9000 |
| Software | |
Data collection _software.classification | HKL-2000 |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | SCALEPACK |
Phasing _software.classification | MOLREP |
Refinement _software.classification | REFMAC (5.8.0103) |
| 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} | 79.635 85.112 133.443 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.90000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 71.760 | 50.000 | 2.340 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.290 | 6.240 | 2.300 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.087 | - | 0.982 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.089 | - | 0.826 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.029 | 0.020 | 0.502 |
Total number of observations _reflns.pdbx_number_measured_all | 571023 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 41172 | 2076 | 2045 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 13.00 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.5 | 92.2 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 13.9 | 9.9 | 14.9 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.997 | 0.699 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5JCN |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2016-04-15 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 50.0 - 2.290 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2055 / 0.2636 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4H4Q |