| 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 | BESSY BEAMLINE 14.1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | BESSY |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 14.1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2012-11-06 |
Detector _diffrn_detector.type | RAYONIX MX-225 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.91841 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.1.29) |
Phasing _software.classification | PHASER (2.5.2) |
Model building #1 _software.classification | ARP |
Model building #2 _software.classification | Coot |
Refinement _software.classification | REFMAC (5.8.0069) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 3 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 74.257 74.257 174.512 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.91841 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 43.140 | 43.140 | 1.530 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.500 | 8.210 | 1.500 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.073 | 0.016 | 0.743 |
| Rmeas | - | - | - |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.032 | 0.007 | 0.364 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 538442 | 3231 | 21850 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 90151 | 644 | 4325 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 18.40 | 61.80 | 2.10 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 98.9 | 98.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.0 | 5.0 | 5.1 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 1.000 | 0.731 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4XOR |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2015-01-16 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 43.1 - 1.500 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1425 / 0.1685 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4XM3 |