| 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 | SSRL BEAMLINE BL14-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRL |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL14-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2017-06-01 |
Detector _diffrn_detector.type | MARMOSAIC 325 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.19499 |
| Software | |
Data scaling _software.classification | HKL-2000 |
Phasing _software.classification | PHENIX |
Refinement _software.classification | PHENIX (1.11.1_2575) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 31 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 117.770 117.770 180.414 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.19499 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 3.650 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.490 | 7.580 | 3.520 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.139 | 0.033 | 4.018 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.142 | 0.033 | 4.111 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.030 | 0.007 | 0.864 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 18697 | 1982 | 1800 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 4.60 | - | 0.93 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 99.8 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 22.1 | 20.6 | 22.4 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 1.000 | 0.564 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6BB8 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-10-17 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 30.1 - 3.490 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2506 / 0.3006 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4U4C |