| 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 | DIAMOND BEAMLINE I03 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I03 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2015-07-04 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.82 |
| Software | |
Data reduction #1 _software.classification | DIALS |
Data reduction #2 _software.classification | DIALS |
Data scaling _software.classification | Aimless |
Phasing _software.classification | PHASER |
Refinement #1 _software.classification | REFMAC (5.8.0352) |
Refinement #2 _software.classification | REFMAC (5.8.0352) |
| 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} | 101.52 65.89 153.29 90.00 100.97 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.82000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 55.025 | 54.960 | 1.530 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.500 | 8.220 | 1.500 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.045 | 0.037 | 0.723 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.059 | 0.049 | 0.955 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.038 | 0.031 | 0.617 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 158694 | 1028 | 7829 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 12.60 | - | - |
Completeness [%] _reflns.percent_possible_obs | 99.9 | - | - |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.2 | 3.7 | 4.2 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.996 | 0.609 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8ARN |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-08-17 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 55.0 - 1.500 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1772 / 0.2066 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 1RKM |