PDB 2caq experiment details and validation ‹ Protein Data Bank in Europe (PDBe) ‹ EMBL-EBI

X-ray diffraction

Source organism: Schistosoma haematobium

Resolution: 2Å

Reported R values:

R R_free R_work

0.19 0.24 0.18

Entry percentile scores

X-ray diffraction

Sample information

Author description:

Structure of R21L mutant of Sh28GST in complex with GSH

Source organism:

Schistosoma haematobium

Expression system:

Escherichia coli BL21(DE3)

Validation information

Metric	Description
Bond angles in protein, DNA, RNA molecules	4 outlier(s) of 2442 (%)
Bond lengths in protein, DNA, RNA molecules	3 outlier(s) of 1814 (%)
Electron density fit in protein, DNA, RNA molecules	11 outlier(s) of 222 (%)
Sidechain rotamer outliers in protein molecules	13 outlier(s) of 191 (%)

Experimental information

X-ray source:

EMBL/DESY, HAMBURG BEAMLINE X12

Dataset statistics

Metric	Value	Source
Cell dimensions	a: 53.185 Å b: 53.185 Å c: 141.856 Å α: 90° β: 90° γ: 120°	Depositor
Number of reflections	16262	Xtriage(Phenix)
Test set size	5.05%	EDS
Data completeness	98.5%	EDS
EDS resolution	2Å - 28.1Å	EDS
<I/σ(I)>	9.9	Xtriage(Phenix)
Twinning statistics	<\|L\|> = 0.49 , <L²> = 0.32	Xtriage(Phenix)
Spacegroup	P 3₂ 2 1	Depositor
Possible (pseudo-) translation	The largest off-origin peak in the Patterson function is 7.85% of the height of the origin peak. No significant pseudotranslation is detected.	Xtriage(Phenix)
Wilson B	23 Å²	Xtriage(Phenix)

Refinement statistics

Metric	Value	Source
Refinement software	REFMAC	DCC
Bulk solvent B	51 Å²	EDS
Bulk solvent k	0.33 e^-/Å³	EDS
Fo-Fc correlation	0.944	EDS
R value (DCC)	0.1893	DCC
R_free (DCC)	0.2408	DCC
R value (EDS)	0.1903	EDS

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2caq @ RCSB
2caq @ PDBj
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2caq @ Proteopedia

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