| 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 | APS BEAMLINE 21-ID-D |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 21-ID-D |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2014-11-05 |
Detector _diffrn_detector.type | RAYONIX MX-300 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97904 |
| Software | |
Data scaling _software.classification | SCALEPACK |
Phasing _software.classification | PHASER (2.5.2) |
Refinement _software.classification | PHENIX |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 43 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 78.002 78.002 37.709 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97904 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 30.400 | 30.400 | 1.290 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.250 | 2.690 | 1.250 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.089 | 0.075 | 0.492 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.090 | 0.077 | 0.502 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.017 | 0.015 | 0.099 |
Total number of observations _reflns.pdbx_number_measured_all | 914067 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 32700 | 3513 | 3094 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 11.80 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.5 | 99.7 | 95.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 28.0 | 26.9 | 24.5 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.998 | 0.962 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4XAD |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-12-14 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 27.1 - 1.250 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1402 / 0.1681 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 194L |