| 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 X12C |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | NSLS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | X12C |
Temperature [K] _diffrn.ambient_temp | 115 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 1996-06-01 |
Detector _diffrn_detector.type | MARRESEARCH |
| Software | |
Data reduction _software.classification | DENZO |
Data scaling _software.classification | SCALEPACK |
Phasing _software.classification | SHELXS |
Refinement _software.classification | SHELXL-97 |
| 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} | 20.544 20.859 26.055 101.16 97.03 118.06 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.90000 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 18.000 | 0.780 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 0.750 | 0.750 |
Rmerge _reflns.pdbx_Rsym_value | 10.000 | - |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs | 33573 | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 10.60 | 2.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 71.5 | 24.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 1.4 | 1.0 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3AL1 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 1998-10-26 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 18.0 - 0.750 Å |
R _refine.ls_R_factor_obs | 0.1300 WARNING: no Rwork given |
Rfree _refine.ls_R_factor_R_free | 0.1450 |
Structure solution method _refine.pdbx_method_to_determine_struct | DIRECT METHODS |