| 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 17-ID |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 17-ID |
Temperature [K] _diffrn.ambient_temp | 100.0 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2004-02-18 |
Detector _diffrn_detector.type | ADSC QUANTUM 210 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.0 |
| Software | |
Phasing _software.classification | AMoRE |
Model building _software.classification | Coot |
Refinement #1 _software.classification | BUSTER-TNT (BUSTER 2.11.4) |
Refinement #2 _software.classification | BUSTER (2.11.4) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 32 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 79.3 79.3 106.6 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00000 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 1.920 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.850 | 1.850 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.077 | 0.378 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs | 32360 | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 19.80 | 3.30 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 95.8 | 77.6 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.0 | 3.3 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4TY6 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-07-07 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 42.1 - 1.850 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1694 / 0.2006 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | FACTOR XIA DOUBLE MUTANT |