| 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 | 2014-11-14 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9785 |
| Software | |
Data reduction _software.classification | iMOSFLM |
Data scaling _software.classification | Aimless (0.2.8) |
Phasing _software.classification | MOLREP |
Refinement _software.classification | REFMAC (5.8.0103) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 33.33 44.52 44.76 61.27 68.65 78.17 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97850 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 37.320 | 37.320 | 1.650 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.620 | 8.710 | 1.620 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.076 | 0.067 | 0.151 |
| Rmeas | - | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.032 | 0.026 | 0.066 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 158892 | 1280 | 7770 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 25794 | 170 | 1340 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 21.40 | 38.30 | 11.50 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 96.0 | 98.8 | 96.6 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.2 | 7.5 | 5.8 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.995 | 0.984 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5CH8 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2015-07-10 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 37.3 - 1.620 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1351 / 0.1663 |
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 |