| 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 14-BM-C |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 14-BM-C |
Collection date _diffrn_detector.pdbx_collection_date | 2010-04-23 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.978700 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE (Wolfgang Kabsch) |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (5.5.0102; Garib N. Murshudov; garib@ysbl.york.ac.uk) |
| 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} | 41.76 79.33 85.01 90.0 103.2 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97870 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 82.760 | 5.140 | 1.180 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.150 | 3.640 | 1.150 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.049 | 0.026 | 0.170 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_obs | - | 11843 | 17261 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 172884 | 3710 | 10019 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 15.24 | 37.35 | 3.35 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 90.6 | 93.4 | 71.2 |
| Multiplicity | - | - | - |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3R3Y |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2011-03-16 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 41.4 - 1.150 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1510 / 0.1870 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |