| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | ROTATING ANODE |
Source details _diffrn_source.type | RIGAKU FR-E SUPERBRIGHT |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2017-04-17 |
Detector _diffrn_detector.type | RIGAKU SATURN A200 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.5418 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.5.32) |
Phasing #1 _software.classification | PHASER |
Phasing #2 _software.classification | SHELXD |
Phasing #3 _software.classification | PARROT |
Model building #1 _software.classification | ARP/wARP |
Model building #2 _software.classification | Coot |
Refinement _software.classification | REFMAC (5.8.0189) |
| 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} | 33.167 39.986 129.007 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54180 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 43.000 | 43.000 | 1.630 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.600 | 8.770 | 1.600 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.049 | 0.024 | 0.256 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.050 | 0.025 | 0.267 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.014 | 0.008 | 0.073 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 315373 | 1931 | 14269 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 23452 | 189 | 1111 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 41.70 | 81.30 | 11.10 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 99.6 | 98.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 13.4 | 10.2 | 12.8 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 1.000 | 0.999 | 0.983 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6CCR |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-02-07 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 38.0 - 1.600 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1587 / 0.1869 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |