| 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 | BESSY BEAMLINE 14.2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | BESSY |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 14.2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2011-06-01 |
Detector _diffrn_detector.type | RAYONIX MX-225 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.918 |
| Software | |
Data collection _software.classification | HKL-2000 |
Data reduction _software.classification | HKL-3000 |
Data scaling _software.classification | HKL-3000 |
Phasing _software.classification | REFMAC (5.5.0110) |
Refinement _software.classification | SHELXL-97 |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 42.14 41.51 71.84 90.00 104.23 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.91800 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 15.470 | 1.060 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.030 | 1.030 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.058 | 0.584 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs | 117997 | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 9.80 | 2.30 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.8 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.7 | 3.4 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3V7X |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2011-12-22 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 10.0 - 1.030 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1165 / 0.1481 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |
Starting model _refine.pdbx_starting_model | PDB ENTRY 3PO6 |