| 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 23-ID-B |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 23-ID-B |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2013-08-14 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M-F |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.033 |
| Software | |
Data processing _software.classification | XDS |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.1.29) |
Phasing _software.classification | REFMAC |
Model building _software.classification | Coot |
Refinement _software.classification | REFMAC (5.8.0135) |
| 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} | 171.370 52.462 116.457 90.00 128.74 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.03300 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 29.050 | 29.050 | 2.680 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.570 | 8.900 | 2.570 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.148 | 0.045 | 0.578 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.180 | 0.056 | 0.710 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.102 | 0.032 | 0.407 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 74724 | 1778 | 7076 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 25240 | 624 | 2553 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 8.80 | 21.60 | 2.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 96.8 | 93.8 | 81.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.0 | 2.8 | 2.8 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.979 | 0.996 | 0.651 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6ALA |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-08-07 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 29.1 - 2.590 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1776 / 0.2377 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 1phm |