| 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 ID29 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | ID29 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2010-09-09 |
Detector _diffrn_detector.type | PSI PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97627 |
| Software | |
Data collection _software.classification | DNA |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE (Wolfgang Kabsch) |
Phasing #1 _software.classification | PHASER (Randy J. Read; cimr-phaser@lists.cam.ac.uk) |
Phasing #2 _software.classification | DM (Kevin Cowtan; kowtan@ysbl.york.ac.uk) |
Refinement _software.classification | PHENIX (1.7.2_869; Paul D. Adams; PDAdams@lbl.gov) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 2 2 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 43.812 88.770 176.120 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97627 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 1.800 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.696 | 5.060 | 1.696 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.051 | 0.026 | 0.590 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_obs | - | 12666 | 53412 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 76251 | 3105 | 12064 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 15.06 | 40.58 | 2.04 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.8 | 97.6 | 98.1 |
| Multiplicity | - | - | - |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3UMO |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2011-11-14 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 49.0 - 1.696 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1814 / 0.2079 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3CQD |