| 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 | SLS BEAMLINE X10SA |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SLS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | X10SA |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2012-09-22 |
Detector _diffrn_detector.type | PSI PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.000040 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling #1 _software.classification | XSCALE (Wolfgang Kabsch) |
Data scaling #2 _software.classification | XSCALE |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (5.8.0258; Garib N. Murshudov; garib@ysbl.york.ac.uk) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | H 3 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 135.420 135.420 235.183 90.0 90.0 120.0 |
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 | 43.560 | 43.560 | 2.120 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.070 | 9.260 | 2.070 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.078 | 0.017 | 1.438 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.087 | 0.019 | 1.611 |
| Rpim | - | - | - |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_obs | 507471 | 5780 | 35898 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 97978 | 1085 | 7269 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 14.94 | 67.78 | 1.21 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 99.2 | 99.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.2 | 5.3 | 4.9 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 1.000 | 0.427 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5SGN |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-02-01 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 43.6 - 2.070 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1721 / 0.2221 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | inhouse model |