| 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 | APS BEAMLINE 19-ID |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 19-ID |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2013-08-17 |
Detector _diffrn_detector.type | ADSC QUANTUM 315r |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9686 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.5.27) |
Phasing _software.classification | REFMAC |
Refinement _software.classification | REFMAC (5.8.0158) |
| 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} | 37.258 72.448 52.505 90.00 104.84 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.96860 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 41.570 | 41.570 | 1.270 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.250 | 6.850 | 1.250 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.050 | 0.024 | 1.018 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.059 | 0.029 | 1.198 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.030 | 0.016 | 0.625 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 274409 | 1664 | 13158 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 74273 | 473 | 3645 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 15.10 | 48.40 | 1.30 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.8 | 96.5 | 99.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.7 | 3.5 | 3.6 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.998 | 0.487 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6BHD |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-10-30 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 41.6 - 1.250 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1474 / 0.1829 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |
Starting model _refine.pdbx_starting_model | similar, nearly isomorphous crystal structure, to be published |