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5o9r redone

Crystal structure of ScGas2 in complex with compound 9

This information was created with PDB-REDO version 7.32. Please log in to request an update.

Crystallographic data
From PDB header
Spacegroup	P 21 21 21	a: 50.200 Å	b: 71.200 Å	c: 150.440 Å	α: 90.00°	β: 90.00°	γ: 90.00°
Resolution	1.70 Å	Reflections	59931	Test set	1832 (3.1%)
R	0.1950	R-free	0.2120
According to PDB-REDO
Resolution	1.70 Å	Reflections	59931	Test set	1831 (3.1%) New test set, PDB-REDO compensated for this.	Twin	false
PDB-REDO files
Re-refined and rebuilt structure ( PDB \| mmCIF \| MTZ)		Re-refined (only) structure ( PDB \| MTZ)		All files (compressed)
Links
PDBe		RCSB PDB		3D bionotes		Proteopedia

Validation metrics from PDB-REDO
	PDB	PDB-REDO
Crystallographic refinement
R	0.1970	0.1478
R-free	0.2499 R-free was considered biased, the estimated unbiased R-free was used.	0.1789
Bond length RMS Z-score	0.382	0.388
Bond angle RMS Z-score	0.622	0.638
Model quality (raw scores \| percentiles)
Ramachandran plot appearance	-0.847 57	-0.549 66
Rotamer normality	-0.451 86	-0.494 86
Coarse packing	-0.445 39	-0.421 40
Fine packing	-1.634 26	-1.603 27
Bump severity	0.000 96	0.003 82
Hydrogen bond satisfaction	0.900 50	0.897 46
WHAT_CHECK	Report	Report

Kleywegt-like plot

Model quality compared to resolution neighbours

Significant model changes
Description	Count
Rotamers changed	4
Side chains flipped	0
Waters removed	29
Peptides flipped	0
Chiralities fixed	0
Residues fitting density better	98
Residues fitting density worse	0

Change in density map fit (RSCC)