8CPQ

Crystal structure of human protein disulfide isomerase PDIA6 domain b

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06DA
Synchrotron site	SLS
Beamline	X06DA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-09-07
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.00003
Spacegroup name	C 2 2 21
Unit cell lengths	57.384, 96.855, 63.321
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.370 - 1.800
R-factor	0.1779
Rwork	0.176
R-free	0.21150
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.721
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.12)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	49.370	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.193	1.893
Rmeas	0.203	1.995
Rpim	0.062	0.623
Number of reflections	16704	1638
<I/σ(I)>	10.5	1.4
Completeness [%]	99.9	99.8
Redundancy	10.2	10
CC(1/2)	0.998	0.637

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	1.9M (NH4)2SO4, 0.1M Hepes 7.0, 1% DMSO