| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SAD |
Source type _diffrn_source.source | SYNCHROTRON |
Source details _diffrn_source.type | SSRL BEAMLINE BL14-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRL |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL14-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2010-05-26 |
Detector _diffrn_detector.type | MARMOSAIC 325 mm CCD |
| Software | |
Data reduction _software.classification | MOSFLM |
Data scaling _software.classification | SCALA (3.3.15; Phil Evans; pre@mrc-lmb.cam.ac.uk) |
Phasing _software.classification | SOLVE (Tom Terwilliger; terwilliger@LANL.gov) |
Model building #1 _software.classification | MolProbity (3beta29; D.C. & J.S. Richardson lab; molprobity@kinemage.biochem.duke.edu) |
Model building #2 _software.classification | Xpleo (0.9.0.2; 08/2010; Henry van den Bedem; vdbedem@slac.stanford.edu) |
Refinement #1 _software.classification | BUSTER-TNT (2.8.0; Gerard Bricogne; buster-develop@GlobalPhasing.com) |
Refinement #2 _software.classification | BUSTER (2.8.0) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 71.827 78.359 65.744 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97919 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 29.890 | 29.891 | 1.690 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.650 | 7.380 | 1.650 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.099 | 0.066 | 0.754 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.111 | 0.076 | 0.850 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.050 | 0.036 | 0.387 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 219449 | 2335 | 14552 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 45238 | 570 | 3175 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 7.90 | 10.20 | 1.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.7 | 97.0 | 96.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.9 | 4.1 | 4.6 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3R8E |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2011-03-23 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 29.9 - 1.650 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2137 / 0.2346 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |