| 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 | ALS BEAMLINE 4.2.2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ALS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 4.2.2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CMOS |
Collection date _diffrn_detector.pdbx_collection_date | 2017-10-29 |
Detector _diffrn_detector.type | NOIR-1 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.00004 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 32.640 40.058 68.291 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00004 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 40.020 | 40.020 | 1.370 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.350 | 7.270 | 1.350 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.132 | 0.066 | 2.086 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.138 | 0.070 | 2.302 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.039 | 0.021 | 0.944 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 35969 | 171 | 870 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 10.60 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.4 | 99.6 | 86.6 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 11.8 | 10.9 | 5.6 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.984 | 0.421 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6C74 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-01-19 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 34.6 - 1.358 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1651 / 0.1894 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB entry 5FFL |