6DXN

1.95 Angstrom Resolution Crystal Structure of DsbA Disulfide Interchange Protein from Klebsiella pneumoniae.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2018-04-11
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97872
Spacegroup name	P 1
Unit cell lengths	42.401, 42.392, 103.949
Unit cell angles	90.27, 89.78, 96.00

Refinement procedure

Resolution	27.010 - 1.950
R-factor	0.18213
Rwork	0.180
R-free	0.22982
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ocf
RMSD bond length	0.006
RMSD bond angle	1.133
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MrBUMP
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.980
High resolution limit [Å]	1.950	1.950
Rmerge	0.135	0.786
Rmeas	0.154	0.897
Rpim	0.073	0.430
Number of reflections	51946	2517
<I/σ(I)>	16.8	2.7
Completeness [%]	97.8	96.3
Redundancy	4.4	4.3
CC(1/2)		0.726

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	292	Protein: 9.6mg/ml, 0.01M Tris-HCl pH 8.3; Screen: PEGs II (B9), 0.1M Tris-HCl pH 8.5, 30% (v/v) PEG 400.