| 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 DW |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 2009-09-01 |
Detector _diffrn_detector.type | RIGAKU |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.54 |
| Software | |
Data reduction _software.classification | XDS (0.1.27) |
Data scaling #1 _software.classification | XSCALE |
Data scaling #2 _software.classification | Aimless |
Refinement #1 _software.classification | BUSTER-TNT (BUSTER 2.11.4) |
Refinement #2 _software.classification | BUSTER (2.11.4) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 65 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 159.191 159.191 71.226 90.0 90.0 120.0 |
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 | 79.600 | 79.600 | 2.890 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.670 | 7.070 | 2.670 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.193 | 0.045 | 0.429 |
| Rmeas | - | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.054 | 0.012 | 0.167 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 380742 | 24489 | 40800 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 29058 | 1667 | 5705 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 26.20 | 74.70 | 5.30 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.1 | 99.9 | 95.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 13.1 | 14.7 | 7.2 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.993 | 0.995 | 0.889 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4TN2 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-06-02 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 19.9 - 2.700 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2204 / 0.2466 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |