| 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 BM14 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BM14 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2006-08-07 |
Detector _diffrn_detector.type | MARMOSAIC 225 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97800 |
| Software | |
Data reduction _software.classification | MOSFLM (A.G.W. Leslie; andrew@mrc-lmb.cam.ac.uk) |
Data scaling _software.classification | SCALA (Phil Evans; pre@mrc-lmb.cam.ac.uk) |
Phasing #1 _software.classification | SOLVE (2.11; 19-June-2006; Tom Terwilliger; terwilliger@LANL.gov) |
Phasing #2 _software.classification | RESOLVE (2.11; 24-June-2006; Terwilliger, T. C; terwilliger@LANL.gov) |
Refinement _software.classification | REFMAC (Murshudov, G.N.; ccp4@dl.ac.uk) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 79.71 53.60 65.73 90.0 132.1 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97800 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 48.795 | 25.660 | 2.640 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.500 | 7.910 | 2.500 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.075 | 0.056 | 0.377 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_all | - | 1567 | 5055 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 7122 | 234 | 950 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 3.10 | 9.60 | 2.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.5 | 96.4 | 90.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.1 | 6.7 | 5.3 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3C2I |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2008-01-25 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 23.5 - 2.500 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2120 / 0.2760 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |