| 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 | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2014-05-16 |
Detector _diffrn_detector.type | RIGAKU SATURN 92 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.54 |
| Software | |
Data reduction _software.classification | XDS |
Phasing #1 _software.classification | SHELX |
Phasing #2 _software.classification | SHELXD |
Model building _software.classification | Coot |
Refinement _software.classification | PHENIX (phenix.refine: 1.9_1692) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 2 2 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 32.98 37.83 151.63 90.0 90.0 90.0 |
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 | 37.910 | 8.940 | 2.050 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.000 | 6.320 | 2.000 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.053 | 0.025 | 0.296 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.054 | 0.025 | 0.306 |
| Rpim | - | - | - |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_obs | 695979 | 14419 | 27487 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 24800 | 497 | 1815 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 56.03 | 140.09 | 10.52 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 99.8 | 99.9 |
Multiplicity _reflns.pdbx_redundancy | 28.1 | - | - |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4TMD |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-06-01 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 37.9 - 2.000 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1880 / 0.2159 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |