| 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 | SSRL BEAMLINE BL9-2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRL |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL9-2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2010-03-19 |
Detector _diffrn_detector.type | MARMOSAIC 325 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97931 |
| Software | |
Data collection _software.classification | Blu-Ice |
Data reduction _software.classification | MOSFLM (Andrew G.W. Leslie; andrew@mrc-lmb.cam.ac.uk) |
Data scaling _software.classification | SCALA (CCP4_3.3.9; 2008/10/21; Phil R. Evans; pre@mrc-lmb.cam.ac.uk) |
Phasing #1 _software.classification | RESOLVE (2.13; 01-Feb-2007; Thomas C. Terwilliger; terwilliger@lanl.gov) |
Phasing #2 _software.classification | BALBES |
Phasing #3 _software.classification | PHASER |
Refinement _software.classification | REFMAC (refmac_5.5.0110; 24/04/2001; Garib N. Murshudov; garib@ysbl.york.ac.uk) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 2 3 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 240.24 240.24 240.24 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97931 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 47.110 | 47.110 | 3.160 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.000 | 9.490 | 3.000 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.155 | 0.016 | 0.016 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_all | - | 21828 | 70153 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 46076 | 1524 | 6696 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 14.05 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 99.1 | 99.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 13.8 | 14.3 | 10.5 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3P0H |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2010-09-28 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 47.1 - 3.000 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2336 / 0.2727 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT, SAD |
Starting model (for MR) _refine.pdbx_starting_model | Initial partial MR solution with PDB entry 2j5b, then determined experimental phases and heavy atom positions by SAD. Also used PDB entries 2cya and 2cyc to aid in model completion. |