Data quality metrics extracted from 1s99.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 1S99 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
APS BEAMLINE 22-ID
Synchrotron site
_diffrn_source.pdbx_synchrotron_site
APS
Beamline
_diffrn_source.pdbx_synchrotron_beamline
22-ID
Temperature [K]
_diffrn.ambient_temp
120.0
Detector technology
_diffrn_detector.detector
CCD
Collection date
_diffrn_detector.pdbx_collection_date
2003-08-29
Detector
_diffrn_detector.type
MARRESEARCH
Wavelength(s) [Å]
_diffrn_source.pdbx_wavelength_list
0.9642, 0.9795, 0.9794
Software
Data reduction
_software.classification
HKL-2000
Data scaling
_software.classification
SCALEPACK
Phasing
_software.classification
SHELXS
Refinement
_software.classification
REFMAC (5.1.24)
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}
60.93 83.28 85.90 90.0 90.0 90.0
Wavelength
_diffrn_radiation_wavelength.wavelength
0.964200.979500.97940 Å

Data quality metricsOverallOuterShell
Low resolution limit [Å] 
_reflns.d_resolution_low _reflns_shell.d_res_low
 34.000 1.660
High resolution limit [Å] 
_reflns.d_resolution_high _reflns_shell.d_res_high
 1.600 1.600
Rmerge 
_reflns.pdbx_Rsym_value _reflns_shell.Rmerge_I_obs
 0.240 0.322
  Rmeas - -
  Rpim - -
  Total number of observations - -
Total number unique 
_reflns.number_obs
 51209 -
<I/σ(I)> 
_reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs
 24.00 1.90
Completeness [%] 
_reflns_shell.percent_possible_all
 - 43.4
Multiplicity 
_reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy
 4.1 2.5
  CC(1/2) - -

Refinement
PDB entry ID
_entry.id
1S99
Deposition date
_pdbx_database_status.recvd_initial_deposition_date
2004-02-04
Resolution
_refine.ls_d_res_low _refine.ls_d_res_high
34.3 - 1.650 Å
Rwork/Rfree
_refine.ls_R_factor_R_work _refine.ls_R_factor_R_free
0.1722 / 0.2238
Structure solution method
_refine.pdbx_method_to_determine_struct
MAD