| 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-B |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 23-ID-B |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2013-07-25 |
Detector _diffrn_detector.type | MARMOSAIC 300 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97944 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.5.27) |
Phasing _software.classification | REFMAC |
Refinement _software.classification | REFMAC (5.8.0158) |
| 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} | 37.709 72.363 52.501 90.00 104.75 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97944 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 41.560 | 41.560 | 1.420 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.400 | 7.670 | 1.400 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.035 | 0.019 | 0.826 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.042 | 0.022 | 1.025 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.022 | 0.012 | 0.594 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 196395 | 1179 | 6838 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 53270 | 344 | 2436 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 19.90 | 68.90 | 1.40 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.3 | 98.9 | 93.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.7 | 3.4 | 2.8 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 1.000 | 0.999 | 0.591 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6BHG |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-10-30 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 41.6 - 1.450 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1330 / 0.1761 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |
Starting model _refine.pdbx_starting_model | earlier version of coordinates of nearly isomorphous crystal structure (see PDB entry 6BHE) |