| 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 | MAX II BEAMLINE I911-2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | MAX II |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I911-2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2015-12-10 |
Detector _diffrn_detector.type | MAR CCD 165 mm |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.00964 |
| Software | |
Data reduction _software.classification | XDS (Wolfgang Kabsch; Wolfgang.Kabsch@mpimf-heidelberg.mpg.de) |
Data scaling _software.classification | Aimless (0.5.17; 21/10/15; Phil Evans) |
Phasing _software.classification | PHASER (2.8.3; Thu May 2 17:27:34 2019 (svn 8432) (git 7454, 42cd19d... ); Randy J. Read; cimr-phaser@lists.cam.ac.uk) |
Refinement _software.classification | REFMAC (5.8.0253) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 61.221 62.196 118.423 75.03 81.31 75.30 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00964 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.510 | 50.510 | 1.830 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.800 | 9.860 | 1.800 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.180 | 0.057 | 1.187 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.208 | 0.067 | 1.376 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.105 | 0.034 | 0.694 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 568888 | 3403 | 27590 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 145405 | 901 | 7070 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 13.30 | 38.40 | 2.40 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 96.5 | 98.4 | 95.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.9 | 3.8 | 3.9 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.985 | 0.993 | 0.238 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6SNU |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-08-27 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 48.3 - 2.000 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1813 / 0.2153 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4A6T |