| 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 | CLSI BEAMLINE 08B1-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | CLSI |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 08B1-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2015-12-16 |
Detector _diffrn_detector.type | RAYONIX MX300HE |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.07253 |
| Software | |
Data reduction _software.classification | xia2 |
Data scaling _software.classification | xia2 (0.5.31) |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (5.8.0158) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 31 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 78.275 78.275 303.581 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.07253 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 45.230 | 45.230 | 3.180 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.000 | 9.000 | 3.000 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.139 | 0.058 | 1.062 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.155 | 0.066 | 1.174 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.067 | 0.030 | 0.495 |
Total number of observations _reflns.pdbx_number_measured_all | 118669 | - | - |
Total number unique _reflns.number_obs | 22618 | - | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 8.80 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 99.0 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.2 | 4.4 | 5.5 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.996 | 0.996 | 0.576 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5WCN |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-06-30 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 45.2 - 3.000 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1938 / 0.2535 |
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 |