| 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 | ESRF BEAMLINE MASSIF-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | MASSIF-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2015-07-21 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 2M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.96600 |
| Software | |
Data reduction _software.classification | XDS (VERSION November 3, 2014) |
Data scaling _software.classification | Aimless (0.1.27) |
Phasing _software.classification | MOLREP (11.0.05) |
Refinement _software.classification | REFMAC (5.7.0029) |
| 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} | 27.302 87.821 36.467 90.00 107.44 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.96600 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 43.910 | 43.910 | 1.220 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.200 | 6.350 | 1.200 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.060 | 0.045 | 0.447 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.072 | 0.055 | 0.578 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.041 | 0.031 | 0.361 |
Total number of observations _reflns.pdbx_number_measured_all | 140389 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 48992 | 355 | 1728 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 9.40 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 96.0 | 98.2 | 64.6 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.9 | 3.2 | 2.0 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.997 | 0.995 | 0.723 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6HBB |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-08-10 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 30.0 - 1.200 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1591 / 0.1952 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 6HBA |