6XD8

Crystal Structure of Peptidylprolyl Isomerase (PrsA) Fragment from Bacillus anthracis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2020-02-14
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 21 21 2
Unit cell lengths	48.889, 107.344, 31.698
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.310 - 1.520
R-factor	0.1722
Rwork	0.170
R-free	0.22190
Structure solution method	SAD
RMSD bond length	0.004
RMSD bond angle	1.285
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.550
High resolution limit [Å]	1.520	1.520
Rmerge	0.061	0.723
Rmeas	0.066	0.780
Rpim	0.025	0.289
Number of reflections	26434	1272
<I/σ(I)>	28.5	2.9
Completeness [%]	100.0	100
Redundancy	7.1	7.2
CC(1/2)		0.817

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.3	292	Protein: 7.8 mg/ml, 0.01M Tris pH 8.3; Screen: Classics II (H11), 0.1M Potassium thiocyanate, 30% (w/v) PEG 2000 MME