| 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 | EMBL/DESY, HAMBURG BEAMLINE X12 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | EMBL/DESY, HAMBURG |
Beamline _diffrn_source.pdbx_synchrotron_beamline | X12 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2008-11-21 |
Detector _diffrn_detector.type | MARMOSAIC 225 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.00001 |
| Software | |
Data reduction #1 _software.classification | xia2 (0.5.492-g24d9851b-dials-1.8) |
Data reduction #2 _software.classification | XDS (20180409) |
Data scaling _software.classification | Aimless (0.6.3) |
Phasing _software.classification | MOLREP (11.6.04) |
Refinement _software.classification | REFMAC (5.8.0230) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 78.36 78.48 100.57 80.10 67.72 77.40 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00001 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 38.250 | 2.080 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.040 | 2.040 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.086 | 0.659 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.109 | 0.837 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.065 | 0.508 |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 126964 | 4511 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 8.60 | 1.70 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 93.2 | 66.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.7 | 2.3 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.996 | 0.689 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6EFG |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-08-16 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 38.2 - 2.040 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2207 / 0.2903 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB entry 2VK4 |