3KZZ

Crystal structure of SNAP-tag bound to its substrate benzylguanine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM30A
Synchrotron site	ESRF
Beamline	BM30A
Temperature [K]	100
Detector technology	CCD
Collection date	2009-01-29
Detector	MAR CCD 165 mm
Wavelength(s)	0.979653
Spacegroup name	P 43 2 2
Unit cell lengths	77.160, 77.160, 64.810
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.580 - 1.890
R-factor	0.18884
Rwork	0.187
R-free	0.22215
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3kzy
RMSD bond length	0.015
RMSD bond angle	1.483
Data reduction software	XDS
Data scaling software	XDS
Phasing software	CCP4 (phaser)
Refinement software	REFMAC (5.5.0102)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.010
High resolution limit [Å]	1.890	1.890
Rmerge	0.061	0.278
Number of reflections	16100
<I/σ(I)>	32.17	6.11
Completeness [%]	99.7	98.7
Redundancy	9.2	9.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291	32% PEG3350, 100 mM BisTris pH 6.5, 400 mM NaCl , VAPOR DIFFUSION, HANGING DROP, temperature 291K