| 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 | 2012-03-08 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9763 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.1.16) |
Phasing _software.classification | PHASER (2.5.6) |
Refinement _software.classification | REFMAC (5.8.0073) |
| 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} | 55.70 79.74 58.08 90.00 115.67 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 | 28.300 | 28.300 | 1.570 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.530 | 6.850 | 1.530 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.062 | 0.029 | 0.623 |
| Rmeas | - | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.036 | 0.017 | 0.367 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 251619 | 3009 | 18766 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 68029 | 788 | 5007 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 12.10 | 32.90 | 2.10 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.0 | 97.5 | 98.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.7 | 3.8 | 3.7 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.998 | 0.818 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5C0I |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2015-06-12 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 28.3 - 1.530 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1594 / 0.1905 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3UTQ |