| 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 | SOLEIL BEAMLINE PROXIMA 1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SOLEIL |
Beamline _diffrn_source.pdbx_synchrotron_beamline | PROXIMA 1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2014-04-05 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9184 |
| Software | |
Data collection _software.classification | autoPROC |
Data reduction #1 _software.classification | XDS (VERSION November 3) |
Data reduction #2 _software.classification | autoPROC |
Data scaling #1 _software.classification | Aimless (0.5.4) |
Data scaling #2 _software.classification | CCP4 (6.5.) |
Phasing _software.classification | PHASER |
Refinement _software.classification | BUSTER |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 2 2 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 64.443 68.708 333.943 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.91840 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 55.660 | 2.084 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.077 | 2.077 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.088 | 0.552 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.104 | - |
Rpim _reflns.pdbx_Rpim_I_all | 0.041 | - |
Total number of observations _reflns.pdbx_number_measured_all | 293555 | - |
Total number unique _reflns.number_obs | 45385 | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 13.20 | 2.30 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.5 | 6.3 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.996 | 0.926 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5MOD |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2016-12-14 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 55.7 - 2.080 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2057 / 0.2242 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 5CVH |