6BWE

Sortase A from Corynebacterium diphtheriae, lid mutant

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	CCD
Collection date	2014-10-08
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9792
Spacegroup name	P 1 21 1
Unit cell lengths	65.193, 45.497, 74.880
Unit cell angles	90.00, 96.37, 90.00

Refinement procedure

Resolution	38.900 - 1.850
R-factor	0.1726
Rwork	0.171
R-free	0.20080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5k9a
RMSD bond length	0.012
RMSD bond angle	1.597
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.880
High resolution limit [Å]	1.850	5.020	1.850
Rmerge	0.087	0.065	0.410
Rmeas	0.103	0.077	0.526
Rpim	0.054	0.041	0.324
Number of reflections	36705	1958	1431
<I/σ(I)>	9.9		1.95
Completeness [%]	97.7	99.4	77.4
Redundancy	3.5	3.5	2.2
CC(1/2)		0.988	0.741

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.6	277	0.2 M sodium chloride, 20% PEG 3350