| 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 | SSRL BEAMLINE BL12-2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRL |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL12-2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2014-04-04 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.98 |
| Software | |
Data reduction _software.classification | MOSFLM |
Data scaling _software.classification | SCALA |
Phasing _software.classification | MOLREP |
Model building _software.classification | Coot |
Refinement _software.classification | REFMAC (5.8.0123) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | F 4 3 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 180.21 180.21 180.21 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.98000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 104.044 | 31.857 | 2.040 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.935 | 6.120 | 1.930 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.097 | 0.039 | 0.328 |
Rmeas _reflns.pdbx_Rrim_I_all | 0.101 | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.027 | 0.011 | 0.090 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 242003 | 8814 | 32906 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 17713 | 718 | 2312 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 19.20 | 14.60 | 7.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 91.7 | 99.1 | 84.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 13.7 | 12.3 | 14.2 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5CMQ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2015-07-17 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 104.0 - 1.935 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1408 / 0.1802 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 2CEI |