| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Method _exptl.method | NEUTRON DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | LAUE |
Source type _diffrn_source.source | NUCLEAR REACTOR |
Source details _diffrn_source.type | ORNL High Flux Isotope Reactor BEAMLINE CG4D |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ORNL High Flux Isotope Reactor |
Beamline _diffrn_source.pdbx_synchrotron_beamline | CG4D |
Temperature [K] _diffrn.ambient_temp | 298 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 2016-03-18 |
Detector _diffrn_detector.type | MAATEL IMAGINE |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 2.85,4.5 |
| Software | |
Data reduction #1 _software.classification | MOSFLM (7.2.1) |
Data reduction #2 _software.classification | LAUEGEN (6.0) |
Data scaling #1 _software.classification | Aimless (0.5.27) |
Data scaling #2 _software.classification | LSCALE (1.0) |
Data scaling #3 _software.classification | SCALA (3.3.22) |
Phasing _software.classification | PHASER (2.6.0) |
Refinement _software.classification | PHENIX (1.11.1_2575: ???) |
| 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} | 68.12 42.23 70.29 90.00 98.33 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.542002.850004.50000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 36.100 | 36.100 | 1.530 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.500 | 8.220 | 1.500 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.054 | 0.030 | 0.390 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.063 | 0.036 | 0.454 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.033 | 0.019 | 0.232 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 224095 | 1414 | 10220 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 58482 | 425 | 2692 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 13.80 | 21.40 | 3.80 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 91.6 | 98.8 | 86.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.8 | 3.3 | 3.8 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.994 | 0.994 | 0.855 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5TKI |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2016-10-06 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 32.9 - 2.115 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2159 / 0.2525 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4EIR |