| 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 | ESRF BEAMLINE MASSIF-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | MASSIF-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2015-02-25 |
Detector _diffrn_detector.type | DECTRIS PILATUS 2M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.965 |
| Software | |
Data reduction _software.classification | autoPROC |
Data scaling _software.classification | Aimless (0.5.12) |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 2 2 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 40.850 56.003 52.113 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.96500 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 19.080 | 19.080 | 1.180 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.160 | 6.350 | 1.160 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.052 | 0.043 | 0.537 |
| Rmeas | - | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.028 | 0.023 | 0.302 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 87407 | 593 | 3890 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 20716 | 153 | 979 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 12.20 | 30.90 | 2.50 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.6 | 95.4 | 97.4 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.2 | 3.9 | 4.0 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.996 | 0.789 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5ECA |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2015-10-20 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 19.1 - 1.160 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1580 / 0.1817 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4jz4 |