| 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 | ESRF BEAMLINE ID23-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | ID23-1 |
Temperature [K] _diffrn.ambient_temp | 100.0 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2005-07-13 |
Detector _diffrn_detector.type | ADSC CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.1070,1.7399 |
| Software | |
Data reduction _software.classification | MOSFLM |
Data scaling _software.classification | SCALA |
Refinement _software.classification | REFMAC (5.2.0005) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 2 3 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 88.965 88.965 88.965 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.107001.73990 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 29.660 | 2.050 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.100 | 2.000 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.090 | 0.850 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs | 13986 | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 16.90 | 1.70 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.3 | 7.3 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 2C6R |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2005-11-11 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 89.1 - 2.100 Å |
R _refine.ls_R_factor_obs | 0.1880 |
Rwork _refine.ls_R_factor_R_work | 0.1880 WARNING: no Rfree given? |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |