Data quality metrics extracted from mmCIF - (by aB_cif2table1 from BUSTER, Global Phasing Ltd.)

Data quality metrics extracted from 1x9n.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary and a MXLIMS-compatible JSON representation.

Experimental information for 1X9N at RCSB, PDBe, PDBj

Experiment
Method _exptl.method	X-RAY DIFFRACTION
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol	MAD
Source type _diffrn_source.source	SYNCHROTRON
Source details _diffrn_source.type	NSLS BEAMLINE X12C
Synchrotron site _diffrn_source.pdbx_synchrotron_site	NSLS
Beamline _diffrn_source.pdbx_synchrotron_beamline	X12C
Temperature [K] _diffrn.ambient_temp	100
Detector technology _diffrn_detector.detector	CCD
Collection date _diffrn_detector.pdbx_collection_date	2003-10-25
Detector _diffrn_detector.type	ADSC QUANTUM 4
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list	1.006, 1.011, 0.969, 1.1
Software
Data reduction _software.classification	ACE
Data scaling _software.classification	HKL-2000
Phasing _software.classification	SHARP
Refinement _software.classification	REFMAC (5.1.80)
General information
Spacegroup name _symmetry.space_group_name_H-M	P 63
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma}	161.889 161.889 88.455 90.0 90.0 120.0
Wavelength _diffrn_radiation_wavelength.wavelength	0.97880 0.97870 0.97910 0.96350 1.10000 1.00600 1.01100 0.96900 Å

Data quality metrics	Overall	OuterShell
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low	50.000	3.110
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high	3.000	3.000
Rmerge _reflns.pdbx_Rsym_value _reflns_shell.pdbx_Rsym_value	0.078	0.480
Rmeas	-	-
Rpim	-	-
Total number of observations	-	-
Total number unique _reflns.number_obs	26365	-
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs	23.10	5.00
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all	99.1	99.9
Multiplicity _reflns.pdbx_redundancy	10.0	-
CC(1/2)	-	-

Refinement
PDB entry ID _entry.id	1X9N
Deposition date _pdbx_database_status.recvd_initial_deposition_date	2004-08-23
Resolution _refine.ls_d_res_low _refine.ls_d_res_high	20.0 - 3.000 Å
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free	0.2346 / 0.2683
Structure solution method _refine.pdbx_method_to_determine_struct	MAD