| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | SYNCHROTRON |
Source details _diffrn_source.type | SSRL BEAMLINE BL11-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRL |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL11-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2014-03-06 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97945 |
| Software | |
Data reduction _software.classification | HKL-2000 (705b) |
Data scaling _software.classification | HKL-2000 |
Phasing _software.classification | PHASER |
Model building _software.classification | PHENIX |
Refinement _software.classification | PHENIX (phenix.refine: 1.9_1692) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 184.446 98.963 132.863 90.00 126.12 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97945 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 2.540 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.482 | 6.780 | 2.482 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.094 | 0.052 | 0.448 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.110 | 0.060 | 0.530 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.056 | 0.031 | 0.278 |
Total number of observations _reflns.pdbx_number_measured_all | 240934 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 66521 | 3460 | 3186 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 4.70 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.3 | 98.9 | 94.4 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.6 | 3.7 | 3.2 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.989 | 0.785 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4XKD |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2015-01-11 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 49.5 - 2.482 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2066 / 0.2566 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4M4Y |