| 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 | ALS BEAMLINE 8.3.1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ALS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 8.3.1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2015-04-18 |
Detector _diffrn_detector.type | ADSC QUANTUM 315r |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.07207 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | HKL-2000 |
Phasing _software.classification | SHELXDE |
Model building #1 _software.classification | Coot |
Model building #2 _software.classification | ARP |
Refinement _software.classification | PHENIX (dev_1819) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 67.722 64.447 94.120 90.00 97.54 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.07207 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 1.690 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.630 | 3.510 | 1.630 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.092 | 0.076 | 0.486 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.099 | 0.082 | 0.562 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.037 | 0.030 | 0.278 |
Total number of observations _reflns.pdbx_number_measured_all | 263036 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 49908 | 5111 | 4942 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 20.60 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 100.0 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.3 | 8.0 | 3.9 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.995 | 0.872 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5C50 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2015-06-19 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 46.7 - 1.630 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1761 / 0.1946 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |