| 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 FR-E SUPERBRIGHT |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 2012-09-17 |
Detector _diffrn_detector.type | MAR scanner 345 mm plate |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.5418 |
| Software | |
Data collection _software.classification | MAR345dtb |
Data reduction _software.classification | iMOSFLM |
Data scaling _software.classification | SCALA (3.3.20) |
Phasing _software.classification | PHASER (2.5.7) |
Refinement _software.classification | REFMAC (5.8.0131) |
| 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} | 43.720 23.850 129.549 90.00 96.31 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 | 128.765 | 39.868 | 1.860 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.763 | 5.570 | 1.763 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.065 | 0.051 | 0.227 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.074 | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.033 | 0.027 | 0.115 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 115457 | 4242 | 14506 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 25066 | 946 | 3188 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 13.30 | 7.70 | 3.20 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 91.9 | 99.5 | 80.6 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.6 | 4.5 | 4.6 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5HGK |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2016-01-08 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 128.8 - 1.763 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1899 / 0.2241 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3H4E |