| 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 | ALS BEAMLINE 4.2.2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ALS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 4.2.2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CMOS |
Collection date _diffrn_detector.pdbx_collection_date | 2016-12-01 |
Detector _diffrn_detector.type | RDI CMOS_8M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.000031 |
| Software | |
Data collection _software.classification | Blu-Ice |
Data reduction _software.classification | Aimless (0.5.32) |
Data scaling _software.classification | Aimless (0.5.32) |
Phasing _software.classification | PHASER (2.7.17) |
Refinement _software.classification | REFMAC (REFMAC 5.8.0158) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 6 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 91.646 91.646 57.695 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00003 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 45.820 | 45.820 | 2.710 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.600 | 9.000 | 2.600 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.107 | 0.035 | 1.391 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.112 | 0.037 | 1.469 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.034 | 0.012 | 0.466 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 91517 | 2271 | 9829 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 8617 | 221 | 1013 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 18.30 | 67.90 | 1.60 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.5 | 98.6 | 96.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 10.6 | 10.3 | 9.7 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.999 | 0.577 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6AXX |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-09-07 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 45.8 - 2.600 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1896 / 0.2465 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4XFX |