| 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 | SOLEIL BEAMLINE PROXIMA 1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SOLEIL |
Beamline _diffrn_source.pdbx_synchrotron_beamline | PROXIMA 1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2021-04-02 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97856 |
| Software | |
Data reduction _software.classification | XDS (Wolfgang Kabsch; Wolfgang.Kabsch@mpimf-heidelberg.mpg.de) |
Data scaling _software.classification | XSCALE (Wolfgang Kabsch) |
Phasing _software.classification | PHASER (2.8.2; Tue Sep 11 23:43:46 2018 (svn 8390) (git 7416, c8943d3... ); Randy J. Read; cimr-phaser@lists.cam.ac.uk) |
Refinement _software.classification | PHENIX (1.13_2998; Paul D. Adams; PDAdams@lbl.gov) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 62 2 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 95.12 95.12 242.94 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97856 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 48.885 | 48.885 | 3.370 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.180 | 9.380 | 3.180 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.709 | 0.129 | 3.426 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.719 | 0.131 | 3.477 |
| Rpim | - | - | - |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_obs | 437933 | 17430 | 61109 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 11589 | 546 | 1758 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 7.09 | 25.84 | 1.28 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.6 | 99.1 | 97.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 37.8 | 31.9 | 34.8 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 1.000 | 0.429 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7PA5 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-07-29 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 48.9 - 3.184 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2067 / 0.2502 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 1ZC2 (CMY-2), 6GKU (nanobody) |