1QWZ

Crystal structure of Sortase B from S. aureus complexed with MTSET

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2003-02-15
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	73.482, 61.566, 45.727
Unit cell angles	90.00, 91.58, 90.00

Refinement procedure

Resolution	45.710 - 1.750
R-factor	0.183
Rwork	0.183
R-free	0.22800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	SrtB spacegroup C2221
RMSD bond length	0.005
RMSD bond angle	1.100
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.810
High resolution limit [Å]	1.750	1.750
Rmerge	0.052
Number of reflections	20145
Completeness [%]	97.3	92.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.9	300	(NH4)2SO4, NaCl, HEPES, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 300K