| 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 | APS BEAMLINE 21-ID-F |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 21-ID-F |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2013-03-10 |
Detector _diffrn_detector.type | MARMOSAIC 225 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97857 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE (Wolfgang Kabsch) |
Phasing _software.classification | PHASER (2.5.2; Mon Oct 8 13:56:31 2012 (svn ); Randy J. Read; cimr-phaser@lists.cam.ac.uk) |
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} | 45.77 51.82 59.22 90.00 107.34 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97857 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 43.730 | 43.730 | 2.000 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.500 | 8.720 | 1.950 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.111 | 0.038 | 0.437 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_obs | - | 1839 | 11845 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 11596 | 178 | 836 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 21.42 | 47.33 | 6.75 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 98.3 | 100.0 |
| Multiplicity | - | - | - |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4KZK |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2013-05-30 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 43.7 - 1.500 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1696 / 0.1925 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 5ABP |