| 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 I02 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I02 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2014-02-28 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | .97949 |
| Software | |
Data scaling #1 _software.classification | Aimless (0.2.17; 07/01/14; Phil Evans) |
Data scaling #2 _software.classification | XSCALE |
Phasing _software.classification | PHASER (Randy J. Read; cimr-phaser@lists.cam.ac.uk) |
Refinement #1 _software.classification | BUSTER-TNT (Gerard Bricogne; buster-develop@GlobalPhasing.com) |
Refinement #2 _software.classification | BUSTER (2.10.0) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 2 2 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 74.324 84.269 219.724 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97949 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 29.410 | 29.410 | 2.410 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.330 | 9.020 | 2.330 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.164 | 0.060 | 0.561 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_all | - | 3126 | 16604 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 29757 | 567 | 2729 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 8.60 | 19.70 | 2.50 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.2 | 96.6 | 93.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.1 | 5.5 | 6.1 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4PY6 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-03-26 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 29.4 - 2.500 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2370 / 0.2681 |
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 |