| 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 21-ID-F |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 21-ID-F |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2019-03-09 |
Detector _diffrn_detector.type | MARMOSAIC 300 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.98 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | SCALEPACK |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.13rc1_2961) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 4 2 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 183.712 183.712 178.523 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.98000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 1.680 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.648 | 4.480 | 1.650 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.100 | 0.039 | 1.254 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.104 | 0.040 | 1.312 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.030 | 0.011 | 0.383 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 181503 | 9521 | 9028 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 6.80 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 99.8 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 12.2 | 12.0 | 11.9 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.999 | 0.771 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6V9M |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-12-13 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 42.7 - 1.648 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1607 / 0.1797 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4NYI |