| 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 | NSLS BEAMLINE X6A |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | NSLS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | X6A |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2010-11-27 |
Detector _diffrn_detector.type | ADSC QUANTUM 270 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.0000 |
| Software | |
Data collection _software.classification | HKL-2000 |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE |
Phasing _software.classification | PHENIX |
Model building _software.classification | PHENIX |
Refinement _software.classification | PHENIX (phenix.refine: 1.6.4_486) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 36.167 47.824 97.461 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 18.460 | 1.870 | 1.150 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.090 | 1.630 | 1.090 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.083 | 0.042 | 0.348 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs | 70086 | - | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 15.57 | 23.29 | 4.98 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.2 | 100.0 | 92.4 |
| Multiplicity | - | - | - |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4JOK |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2013-03-18 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 18.5 - 1.090 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1806 / 0.1862 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB entry 4E34 (CAL PDZ domain bound to iCAL36 peptide) |