| 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 | EMBL/DESY, HAMBURG BEAMLINE X13 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | EMBL/DESY, HAMBURG |
Beamline _diffrn_source.pdbx_synchrotron_beamline | X13 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2010-10-31 |
Detector _diffrn_detector.type | MAR CCD 165 mm |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.81230 |
| Software | |
Data collection _software.classification | DNA |
Data reduction _software.classification | XDS |
Data scaling _software.classification | SCALA (3.3.9; 2008/10/21; Phil R. Evans; pre@mrc-lmb.cam.ac.uk) |
Phasing _software.classification | PHASER (2.1.4; Thu Nov 13 10:53:32 2008; Randy J. Read; cimr-phaser@lists.cam.ac.uk) |
Refinement _software.classification | PHENIX (1.7_650; Paul D. Adams; PDAdams@lbl.gov) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 120.013 107.274 65.478 90.00 93.67 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.81230 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 79.907 | 19.901 | 3.130 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.973 | 9.400 | 2.973 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.060 | 0.011 | 0.245 |
Rmeas _reflns_shell.pdbx_Rrim_I_all | - | 0.015 | 0.315 |
Rpim _reflns_shell.pdbx_Rpim_I_all | - | 0.009 | 0.195 |
Total number of observations _reflns_shell.number_measured_all | - | 1085 | 5056 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 16399 | 446 | 2299 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 8.10 | 54.90 | 3.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 96.6 | 84.1 | 92.4 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.4 | 2.4 | 2.2 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3T6J |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2011-07-28 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 19.6 - 2.976 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2366 / 0.2682 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3FVY |