| 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 | PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2) |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | PETRA III, EMBL c/o DESY |
Beamline _diffrn_source.pdbx_synchrotron_beamline | P14 (MX2) |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2015-05-30 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.948400 |
| Software | |
Data reduction _software.classification | XDS (ERSION Mar 15, 2019) |
Data scaling _software.classification | Aimless (0.7.4) |
Refinement _software.classification | PHENIX (1.16-3549) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 30.322 38.685 44.873 90.000 98.271 90.000 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.94840 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 30.010 | 10.000 | 1.130 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.110 | 6.090 | 1.110 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.130 | 0.074 | 0.299 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.135 | 0.077 | 0.321 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.037 | 0.022 | 0.111 |
Total number of observations _reflns.pdbx_number_measured_all | 495655 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 39057 | 271 | 1095 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 10.20 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 96.3 | 99.6 | 55.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 12.7 | 12.7 | 6.5 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.997 | 0.996 | 0.936 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6XYF |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-01-30 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 30.0 - 1.111 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1250 / 0.1528 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4i13.pdb |