| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | ROTATING ANODE |
Source details _diffrn_source.type | RIGAKU MICROMAX-003 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2015-06-19 |
Detector _diffrn_detector.type | DECTRIS PILATUS 200K |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.541870 |
| Software | |
Data processing _software.classification | iMOSFLM (7.2.0) |
Data scaling _software.classification | Aimless (0.5.29) |
Phasing _software.classification | PHASER (2.6.0) |
Refinement _software.classification | PHENIX |
| 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} | 81.91 112.27 62.42 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54187 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 25.600 | 25.600 | 1.840 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.800 | 9.000 | 1.800 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.203 | 0.064 | 0.992 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.223 | - | - |
Rpim _reflns.pdbx_Rpim_I_all | 0.091 | - | - |
Total number of observations _reflns.pdbx_number_measured_all | 153492 | - | - |
Total number unique _reflns.number_obs | 26817 | - | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 5.80 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.1 | 95.8 | 90.4 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.7 | 4.4 | 3.6 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.982 | 0.994 | 0.667 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5MOC |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2016-12-14 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 25.6 - 1.800 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1653 / 0.2078 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3LW1 |