| 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 | APS BEAMLINE 24-ID-E |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 24-ID-E |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2012-03-24 |
Detector _diffrn_detector.type | ADSC QUANTUM 315 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97918 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | SCALA (3.3.16; 2010/01/06; Phil R. Evans; pre@mrc-lmb.cam.ac.uk) |
Phasing _software.classification | PHENIX |
Refinement _software.classification | PHENIX (1.8_1069; 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} | 95.648 152.063 175.133 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97918 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 114.821 | 175.133 | 2.320 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.198 | 6.950 | 2.198 |
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs | 0.110 | 0.023 | 0.716 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_all | - | 18477 | 70119 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 129595 | 4397 | 18242 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 13.00 | 24.70 | 0.90 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.5 | 99.0 | 97.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.3 | 4.2 | 3.8 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4NMB |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2013-11-14 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 114.8 - 2.198 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1798 / 0.2200 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB ENTRY 4NMC |