| 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 | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2019-01-18 |
Detector _diffrn_detector.type | RIGAKU SATURN 944 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.54178 |
| Software | |
Data reduction _software.classification | DENZO |
Data scaling _software.classification | SCALEPACK |
Phasing _software.classification | CNS |
Refinement _software.classification | CNS |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 42.42 41.49 72.13 90.00 104.54 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54178 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 26.700 | 26.700 | 1.730 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.700 | 4.610 | 1.700 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.062 | 0.038 | 0.389 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.068 | 0.040 | 0.493 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.028 | 0.013 | 0.295 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 26109 | 1408 | 1005 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 20.30 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 96.5 | 99.4 | 75.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.5 | 9.0 | 2.1 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.999 | 0.794 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6RW1 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-06-03 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 26.7 - 1.700 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1790 / 0.2053 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |
Starting model _refine.pdbx_starting_model | 1CA2 |