| 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 | SPRING-8 BEAMLINE BL26B2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SPring-8 |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL26B2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2013-02-01 |
Detector _diffrn_detector.type | RAYONIX MX-225 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.0 |
| Software | |
Data reduction _software.classification | MOSFLM |
Data scaling _software.classification | SCALA (3.3.20; 2011/05/18; Phil R. Evans; pre@mrc-lmb.cam.ac.uk) |
Phasing _software.classification | PHASER (2.5.2; Thu Sep 27 07:13:32 2012 (svn ); Randy J. Read; cimr-phaser@lists.cam.ac.uk) |
Refinement _software.classification | PHENIX (1.8.2_1309; Paul D. Adams; PDAdams@lbl.gov) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 73.40 93.53 181.49 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 90.745 | 57.068 | 3.200 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.040 | 9.610 | 3.040 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.108 | 0.034 | 0.374 |
Rmeas _reflns_shell.pdbx_Rrim_I_all | - | 0.037 | 0.405 |
Rpim _reflns_shell.pdbx_Rpim_I_all | - | 0.014 | 0.153 |
Total number of observations _reflns_shell.number_measured_all | - | 5729 | 24488 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 24812 | 892 | 3549 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 12.50 | 14.70 | 1.90 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 99.5 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.0 | 6.4 | 6.9 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4LUE |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2013-07-25 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 46.8 - 3.040 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2054 / 0.2562 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3VS3 |