| 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 | 2011-10-27 |
Detector _diffrn_detector.type | ADSC QUANTUM 270 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.8856 |
| 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: 1.7_650) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 32.762 50.169 55.183 68.81 75.79 87.93 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.88560 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 19.262 | 3.550 | 1.790 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.750 | 2.930 | 1.750 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.pdbx_Rsym_value | 0.042 | 2.400 | 32.400 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 30591 | 2896 | 2466 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 16.70 | 32.99 | 2.95 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 95.4 | 95.5 | 94.6 |
| Multiplicity | - | - | - |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4K76 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2013-04-16 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 19.3 - 1.750 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1724 / 0.2206 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB entry 4E34 (CAL PDZ bound to iCAL36 peptide) |