| 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 | DIAMOND BEAMLINE I24 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I24 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2012-07-28 |
Detector _diffrn_detector.type | PSI PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9686 |
| Software | |
Data reduction _software.classification | xia2 |
Data scaling #1 _software.classification | xia2 |
Data scaling #2 _software.classification | SCALA |
Phasing _software.classification | PHASES |
Refinement _software.classification | REFMAC (5.5.0109) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 2 2 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 33.46 47.68 137.32 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.96860 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 25.440 | 25.440 | 2.040 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.990 | 8.900 | 1.990 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.074 | 0.048 | 0.641 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 7754 | 332 | 2285 |
<I/σ(I)> _reflns_shell.meanI_over_sigI_obs | - | 20.70 | 1.80 |
| Completeness [%] | - | - | - |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.0 | 3.3 | 4.1 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4H29 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2012-09-12 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 25.4 - 1.991 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2127 / 0.2417 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |