| 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 | NSRRC BEAMLINE TPS 05A |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | NSRRC |
Beamline _diffrn_source.pdbx_synchrotron_beamline | TPS 05A |
Temperature [K] _diffrn.ambient_temp | 110 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2017-10-25 |
Detector _diffrn_detector.type | RAYONIX MX300HE |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.99984 |
| Software | |
Data collection _software.classification | HKL-2000 (v712) |
Data reduction _software.classification | HKL-2000 (V712) |
Data scaling _software.classification | HKL-2000 (V712) |
Phasing _software.classification | PHASER (2.7.0) |
Model building _software.classification | Coot (0.8.9.1) |
Refinement _software.classification | REFMAC (5.8.0232) |
| 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} | 118.936 143.882 153.599 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.99984 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 30.000 | 2.900 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.800 | 2.800 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.102 | 0.615 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.154 | 0.748 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.055 | 0.263 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 64129 | 6401 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 13.92 | 3.30 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.3 | 99.4 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.9 | 6.9 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.895 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6IQQ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-11-08 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 30.0 - 2.800 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2215 / 0.2777 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 5WQL |