6VBB

2.60 Angstrom Resolution Crystal Structure of Peptidase S41 from Acinetobacter baumannii

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	2019-10-17
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	C 1 2 1
Unit cell lengths	136.311, 102.525, 68.035
Unit cell angles	90.00, 116.28, 90.00

Refinement procedure

Resolution	29.430 - 2.600
R-factor	0.1859
Rwork	0.183
R-free	0.23740
Structure solution method	SAD
RMSD bond length	0.005
RMSD bond angle	1.336
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.640
High resolution limit [Å]	2.600	2.600
Rmerge	0.100	0.757
Rmeas	0.114	0.864
Rpim	0.054	0.412
Number of reflections	26039	1279
<I/σ(I)>	15.5	2.1
Completeness [%]	100.0	100
Redundancy	4.4	4.4
CC(1/2)		0.804

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	292	Protein: 12.5 mg/ml, 0.5M Sodium chloride, 0.01M Tris pH 8.3; Screen: Classics II (F2), 0.2M Trimethylamine N-oxide, 0.1M Tris pH 8.5, 25% (w/v) PEG 2000 MME.