| 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 23-ID-D |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 23-ID-D |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2016-10-12 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 S 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.279510 |
| Software | |
Data collection _software.classification | Blu-Ice |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.5.27) |
Phasing _software.classification | PHASER (2.7.15) |
Refinement _software.classification | PHENIX (1.12_2829) |
| 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} | 86.519 57.700 94.098 90.00 115.51 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.27951 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 28.850 | 28.850 | 2.440 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.350 | 8.790 | 2.350 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.120 | 0.053 | 2.201 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.129 | 0.058 | 2.349 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.045 | 0.021 | 0.806 |
Total number of observations _reflns.pdbx_number_measured_all | 287546 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 35217 | 702 | 3633 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 10.00 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 97.0 | 99.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 8.2 | 7.3 | 8.2 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.999 | 0.387 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6BMM |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-11-15 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 28.9 - 2.350 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2413 / 0.2603 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |