| 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 22-BM |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 22-BM |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2015-04-24 |
Detector _diffrn_detector.type | MARMOSAIC 225 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.8 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | Aimless (0.5.31) |
Phasing _software.classification | PHENIX |
Refinement _software.classification | PHENIX (1.10_2155) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 81.557 37.229 62.052 90.00 96.61 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.80000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 23.350 | 23.350 | 1.450 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.420 | 7.790 | 1.420 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.033 | 0.028 | 0.422 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.046 | 0.040 | 0.597 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.033 | 0.028 | 0.422 |
Total number of observations _reflns.pdbx_number_measured_all | 67551 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 34770 | 231 | 1527 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 11.80 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.3 | 96.4 | 87.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 1.9 | 1.7 | 1.9 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.995 | 0.593 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6DOT |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-06-09 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 23.3 - 1.423 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1424 / 0.1684 |