4MLI

Crystal structure of the SpyTag/SpyCatcher complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-10-11
Detector	PSI PILATUS 6M
Wavelength(s)	0.97920
Spacegroup name	P 1
Unit cell lengths	31.621, 38.527, 44.491
Unit cell angles	83.70, 78.25, 89.72

Refinement procedure

Resolution	38.288 - 2.100
R-factor	0.1996
Rwork	0.198
R-free	0.22520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2x5p
RMSD bond length	0.004
RMSD bond angle	0.692
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.140
High resolution limit [Å]	2.100	2.100
Rmerge	0.072	0.208
Number of reflections	9604
<I/σ(I)>	9.18	4.4
Completeness [%]	81.1	86.7
Redundancy	1.7	1.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.5	295	Sodium Acetate 0.1M pH4.5, PEG3350 30%, VAPOR DIFFUSION, HANGING DROP, temperature 295K