| 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 | PAL/PLS BEAMLINE 5C (4A) |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | PAL/PLS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 5C (4A) |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2018-02-26 |
Detector _diffrn_detector.type | ADSC QUANTUM 315r |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97940 |
| Software | |
Data collection _software.classification | HKL-2000 |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | HKL-2000 |
Phasing _software.classification | MOLREP |
Refinement #1 _software.classification | PHENIX (1.11.1_2575) |
Refinement #2 _software.classification | PHENIX (1.11.1_2575) |
| 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} | 135.269 51.998 73.974 90.000 100.656 90.000 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97940 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 2.740 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.675 | 7.290 | 2.690 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.177 | 0.109 | 0.496 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.192 | 0.118 | 0.557 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.075 | 0.044 | 0.248 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 14303 | 758 | 691 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 7.40 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.6 | 99.6 | 96.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.0 | 6.9 | 4.5 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.982 | 0.720 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6ILA |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-10-17 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 36.3 - 2.690 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1991 / 0.2843 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 6ILB |