5UTT

SrtA sortase from Actinomyces oris

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2017-02-02
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	62.183, 75.085, 77.652
Unit cell angles	90.00, 89.96, 90.00

Refinement procedure

Resolution	37.540 - 1.700
R-factor	0.16202
Rwork	0.160
R-free	0.20454
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cuw
RMSD bond length	0.012
RMSD bond angle	1.422
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.540	50.000	1.730
High resolution limit [Å]	1.700	4.610	1.700
Rmerge	0.078	0.044	0.619
Rmeas	0.092	0.052	0.742
Rpim	0.048	0.027	0.404
Number of reflections	74465		2941
<I/σ(I)>	10.6		1.92
Completeness [%]	94.9	98.2	75.3
Redundancy	3.6	3.7	2.8
CC(1/2)		0.997	0.801

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	289	25% PEG 3350, 0.2 M magnesium chloride, 0.1 M Bis-Tris:HCl buffer