| 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 | PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1) |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | PETRA III, EMBL c/o DESY |
Beamline _diffrn_source.pdbx_synchrotron_beamline | P13 (MX1) |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2012-12-01 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.826606 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | SCALA (3.3.20) |
Phasing _software.classification | MOLREP |
Refinement _software.classification | REFMAC (5.6.0117) |
| 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} | 42.162 41.157 71.854 90.00 104.19 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.82661 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 69.661 | 69.660 | 1.110 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.050 | 3.320 | 1.050 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.031 | 0.024 | 0.271 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.044 | 0.030 | 0.380 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.023 | 0.020 | 0.190 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 735878 | 23431 | 103595 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 195453 | 6419 | 27750 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 17.10 | 23.00 | 2.90 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 89.4 | 92.9 | 86.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.8 | 3.7 | 3.7 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5DOH |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2015-09-11 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 69.7 - 1.050 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1440 / 0.1720 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3HLJ |