| 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 | APS BEAMLINE 31-ID |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 31-ID |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2018-02-28 |
Detector _diffrn_detector.type | RAYONIX MX225HE |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97931 |
| 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 (Randy J. Read; cimr-phaser@lists.cam.ac.uk) |
Refinement _software.classification | PHENIX (Paul D. Adams; PDAdams@lbl.gov) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 34.876 58.749 79.324 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97931 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 32.872 | 32.872 | 1.160 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.090 | 3.260 | 1.090 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.095 | 0.038 | 6.579 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.103 | 0.041 | 8.112 |
| Rpim | - | - | - |
Total number of observations _reflns.pdbx_number_measured_all | 341343 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 54649 | 2731 | 2308 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 9.32 | 42.55 | 0.16 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 79.6 | 98.2 | 21.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.2 | 6.7 | 2.5 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | - | 0.246 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6CYV |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-04-06 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 32.9 - 1.300 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1757 / 0.2040 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 7dfr |