| 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-007 HF |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 2016-06-04 |
Detector _diffrn_detector.type | RIGAKU RAXIS IV++ |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.54 |
| Software | |
Data collection _software.classification | DENZO (2.3.1) |
Data reduction _software.classification | DENZO (2.3.1) |
Data scaling _software.classification | SCALEPACK (2.2.0) |
Model building _software.classification | MOLREP (11.4.05; 02.04.2016) |
Refinement _software.classification | REFMAC (5.8.0135) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 74.436 109.267 112.504 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 25.000 | 25.000 | 1.790 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.730 | 3.720 | 1.730 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.032 | 0.025 | 0.083 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.035 | 0.028 | 0.090 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.014 | 0.011 | 0.036 |
Total number of observations _reflns.pdbx_number_measured_all | 602753 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 95904 | 9799 | 9487 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 42.40 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.6 | 97.4 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.3 | 5.8 | 6.2 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.999 | 0.996 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5Y3I |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-07-28 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 25.0 - 1.730 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1602 / 0.1957 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4X2U |