| 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 | APS BEAMLINE 17-BM |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 17-BM |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2001-03-10 |
Detector _diffrn_detector.type | MARRESEARCH |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.91840 |
| Software | |
Data reduction #1 _software.classification | XPREP (6.09) |
Data reduction #2 _software.classification | DENZO (1.96.1) |
Data scaling _software.classification | SCALEPACK (1.96.1) |
Phasing #1 _software.classification | SOLVE |
Phasing #2 _software.classification | RESOLVE |
Phasing #3 _software.classification | CNS |
Phasing #4 _software.classification | SHELX |
Model building #1 _software.classification | RESOLVE |
Model building #2 _software.classification | SHELX |
Refinement #1 _software.classification | SHELXL-97 |
Refinement #2 _software.classification | CNS |
| 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} | 30.566 51.941 59.100 90.00 102.19 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.91840 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 25.900 | 1.400 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.370 | 1.370 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.031 | 0.271 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 38052 | 2391 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 26.79 | 3.06 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.5 | 3.6 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 1JO0 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2001-07-26 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 25.9 - 1.370 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1379 / 0.2214 |
Structure solution method _refine.pdbx_method_to_determine_struct | MAD (PT & BR) |