| 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 RUH3R |
Temperature [K] _diffrn.ambient_temp | 120 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 2013-06-28 |
Detector _diffrn_detector.type | RIGAKU RAXIS IV++ |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.5418 |
| Software | |
Refinement _software.classification | REFMAC (5.8.0073) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 6 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 92.328 92.328 57.340 90.0 90.0 120.0 |
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 | 80.000 | 80.000 | 2.470 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.430 | 6.590 | 2.430 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.077 | - | 0.971 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.077 | - | 0.853 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.026 | 0.008 | 0.399 |
Total number of observations _reflns.pdbx_number_measured_all | 115799 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 10588 | 536 | 522 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 9.20 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.7 | 94.7 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 10.9 | 9.8 | 10.1 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.999 | 0.694 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4XFX |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-12-29 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 19.0 - 2.430 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2215 / 0.2490 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |