| 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 | APS BEAMLINE 21-ID-F |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 21-ID-F |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2017-06-25 |
Detector _diffrn_detector.type | RAYONIX MX-300 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97872 |
| Software | |
Data reduction _software.classification | DIALS |
Data scaling _software.classification | Aimless (0.5.31) |
Phasing _software.classification | PHASER (2.7.17) |
Refinement _software.classification | REFMAC |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 85.827 82.407 101.570 90.00 108.11 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97872 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 62.760 | 2.310 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.260 | 2.260 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.301 | 0.488 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.335 | 0.599 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.143 | 0.332 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 63274 | 4381 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 4.40 | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 99.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.9 | 4.9 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.874 | 0.847 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6BT9 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-12-05 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 62.8 - 2.260 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2391 / 0.2531 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | Truncated to A, 1ITX |