| 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 I03 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I03 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2011-12-12 |
Detector _diffrn_detector.type | PSI PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9763 |
| Software | |
Data scaling #1 _software.classification | SCALA (3.3.16; 2010/01/06; Phil R. Evans; pre@mrc-lmb.cam.ac.uk) |
Data scaling #2 _software.classification | XSCALE |
Phasing _software.classification | REFMAC |
Refinement _software.classification | REFMAC (Garib N. Murshudov; garib@ysbl.york.ac.uk) |
| 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} | 68.728 95.611 96.988 90.00 91.21 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97630 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 29.013 | 29.013 | 1.820 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.730 | 5.470 | 1.730 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.045 | 0.017 | 0.449 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_all | - | 13414 | 56453 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 128218 | 4138 | 17914 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 12.80 | 34.90 | 1.70 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.3 | 97.4 | 94.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.2 | 3.2 | 3.2 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4J28 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2013-02-04 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 29.0 - 1.730 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1706 / 0.1935 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4J27 |