| 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 | 80 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2017-06-01 |
Detector _diffrn_detector.type | RAYONIX MX300-HS |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.000 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | HKL-2000 |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.12_2829: ???) |
| 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} | 73.497 91.123 129.451 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00000 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 30.000 | 2.370 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.320 | 2.320 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.078 | 0.479 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.084 | 0.517 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.032 | 0.194 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 38137 | 2468 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 19.49 | 3.79 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.8 | 99.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.0 | 6.5 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.986 | 0.935 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5ZKI |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-03-24 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 29.6 - 2.321 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1797 / 0.2181 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4A1N |