5UUS

SrtF sortase from Corynebacterium diphtheriae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-12-13
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.9792
Spacegroup name	P 32 2 1
Unit cell lengths	69.990, 69.990, 237.292
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.396 - 2.020
R-factor	0.1654
Rwork	0.164
R-free	0.19060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2w1k
RMSD bond length	0.011
RMSD bond angle	1.228
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	42.396	42.396	2.050
High resolution limit [Å]	2.020	5.480	2.020
Rmerge	0.070	0.054	0.563
Rmeas	0.074	0.057	0.637
Rpim	0.024	0.018	0.288
Number of reflections	45279
<I/σ(I)>	7.4		2.11
Completeness [%]	99.7	99.8	96.9
Redundancy	9	9.2	4.3
CC(1/2)		0.998	0.704

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	289	0.1M Sodium formate; 0.1M Ammonium acetate; 0.1M Sodium citrate tribasic dihydrate; 0.1M Sodium potassium tartrate tetrahydrate; 0.1M Sodium oxamate; 0.1M Tris-BICINE buffer; 12.5% MPD; 12.5% PEG 1000; 12.5% PEG 3350