| 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 | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2019-02-17 |
Detector _diffrn_detector.type | DECTRIS EIGER X 4M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.5418 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | HKL-2000 |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (5.8.0253) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 151.302 62.412 141.753 90.00 117.85 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54180 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 40.000 | 40.000 | 2.340 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.300 | 6.240 | 2.300 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.073 | 0.022 | 0.513 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.091 | 0.027 | 0.640 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.053 | 0.015 | 0.377 |
Total number of observations _reflns.pdbx_number_measured_all | 138795 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 51978 | 2675 | 2587 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 9.90 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.9 | 97.5 | 98.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.7 | 2.9 | 2.5 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.998 | 0.722 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6V27 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-11-22 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 26.5 - 2.300 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1600 / 0.2513 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3eca |