| 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 | SSRF BEAMLINE BL19U1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL19U1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2016-03-22 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97853 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling #1 _software.classification | HKL-2000 |
Data scaling #2 _software.classification | HKL |
Phasing _software.classification | MOLREP |
Refinement _software.classification | PHENIX (1.10_2155: ???) |
| 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} | 50.028 36.027 113.207 90.00 96.88 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97853 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 40.000 | 40.000 | 2.070 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.000 | 4.310 | 2.000 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.079 | 0.053 | 0.397 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.090 | 0.060 | 0.447 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.041 | 0.027 | 0.202 |
Total number of observations _reflns.pdbx_number_measured_all | 126161 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 27040 | 2844 | 2626 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 6.50 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.6 | 98.6 | 98.6 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.7 | 4.6 | 4.7 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.997 | 0.926 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5H1V |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2016-10-11 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 37.5 - 2.002 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1804 / 0.2203 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 5H1T |