| 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 8.2.2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ALS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 8.2.2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2013-04-21 |
Detector _diffrn_detector.type | ADSC QUANTUM 315 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.5.31) |
Phasing _software.classification | PHASER |
Refinement _software.classification | BUSTER (2.11.6) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 2 3 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 135.06 135.06 135.06 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 42.710 | 42.710 | 1.970 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.870 | 5.920 | 1.870 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.078 | 0.030 | 1.204 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.082 | 0.031 | 1.269 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.023 | 0.009 | 0.387 |
Total number of observations _reflns.pdbx_number_measured_all | 355493 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 28841 | 1137 | 2052 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 19.50 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 85.4 | 99.7 | 42.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 12.3 | 12.3 | 9.5 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 1.000 | 0.705 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6CCN |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-02-07 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 42.7 - 1.870 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1800 / 0.1960 |