| 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 | CHESS BEAMLINE F1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | CHESS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | F1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2015-07-10 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 S 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9774 |
| Software | |
Data scaling #1 _software.classification | Aimless (0.5.1) |
Data scaling #2 _software.classification | XSCALE |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.10_2155) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 21 3 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 169.327 169.327 169.327 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97740 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 48.880 | 48.880 | 3.310 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.100 | 8.770 | 3.100 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.134 | 0.102 | 1.206 |
Rmeas _reflns_shell.pdbx_Rrim_I_all | - | 0.109 | 1.272 |
Rpim _reflns_shell.pdbx_Rpim_I_all | - | 0.036 | 0.398 |
Total number of observations _reflns_shell.number_measured_all | - | 6545 | 26981 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 14815 | 695 | 2677 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 12.10 | 24.90 | 2.20 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 99.3 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 10.1 | 9.4 | 10.1 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.996 | 0.995 | 0.759 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5U1X |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2016-11-29 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 48.9 - 3.201 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2217 / 0.2642 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | A740003 bound P2X7 |