| 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 | NSLS BEAMLINE X29A |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | NSLS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | X29A |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2015-11-16 |
Detector _diffrn_detector.type | MARMOSAIC 300 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.280 |
| Software | |
Data reduction _software.classification | HKL-2000 (Zbyszek Otwinowski; hkl@hkl-xray.com) |
Data scaling _software.classification | SCALEPACK (Zbyszek Otwinowski; hkl@hkl-xray.com) |
Phasing _software.classification | SHARP (Gerard Bricogne; sharp-develop@globalphasing.com) |
Refinement _software.classification | PHENIX (1.10.1_2155) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 31 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 97.570 97.570 86.417 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.28000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 3.260 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.200 | 8.670 | 3.200 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.227 | 0.055 | 0.968 |
Rmeas _reflns_shell.pdbx_Rrim_I_all | - | 0.061 | 1.078 |
Rpim _reflns_shell.pdbx_Rpim_I_all | - | 0.025 | 0.458 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 15267 | 762 | 786 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 4.10 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.8 | 99.2 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.3 | 5.3 | 5.1 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.997 | 0.453 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6C8V |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-01-25 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 19.8 - 3.200 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2050 / 0.2420 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |