| 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 X8C |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | NSLS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | X8C |
Temperature [K] _diffrn.ambient_temp | 100.0 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 1999-02-07 |
Detector _diffrn_detector.type | ADSC QUANTUM |
| Software | |
Data processing _software.classification | Adxv |
Data scaling _software.classification | SCALEPACK |
Phasing _software.classification | AMoRE |
Refinement _software.classification | CNS |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 32 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 84.82 84.82 169.72 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00700 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 45.000 | 1.780 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.700 | 1.700 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.048 | 0.208 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 82047 | 7673 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 19.50 | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 95.4 | 90.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.5 | 1.5 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 1DEU |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 1999-11-15 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 45.0 - 1.700 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2040 / 0.2150 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | Cathepsin B (PDB code 1HUC), Reference: Musil et al EMBO.J 1991, 10, 2321-2330 |