| 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 BL17U |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL17U |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2015-03-27 |
Detector _diffrn_detector.type | ADSC QUANTUM 315r |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9762 |
| Software | |
Data collection _software.classification | DENZO |
Data scaling _software.classification | HKL-2000 |
Phasing _software.classification | PHASES |
Model building _software.classification | RESOLVE (2.15) |
Refinement _software.classification | PHENIX (dev_1819) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 2 2 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 56.096 82.911 103.918 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97620 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 2.070 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.000 | 4.310 | 2.000 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.085 | 0.054 | 0.381 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.087 | 0.055 | 0.388 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.016 | 0.011 | 0.072 |
Total number of observations _reflns.pdbx_number_measured_all | 478013 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 16773 | 1784 | 1637 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 11.90 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 99.9 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 20.0 | 26.7 | 15.0 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.998 | 0.992 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5D1I |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2015-08-04 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 24.7 - 2.000 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1853 / 0.2332 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |