4ZNZ

Crystal structure of Escherichia coli carbonic anhydrase (YadF) in complex with Zn - artifact of purification

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	CCD
Collection date	2013-06-20
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	1.27822
Spacegroup name	P 42 21 2
Unit cell lengths	67.909, 67.909, 84.930
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.700
R-factor	0.1534
Rwork	0.149
R-free	0.25750
Structure solution method	SAD
RMSD bond length	0.012
RMSD bond angle	1.591
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	REFMAC (5.8.0107)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.750
High resolution limit [Å]	2.700	7.320	2.700
Rmerge	0.122	0.039	0.926
Rmeas	0.130	0.042	0.988
Rpim	0.045	0.015	0.338
Total number of observations	44824
Number of reflections	5527
<I/σ(I)>	6.5		1.8
Completeness [%]	93.6	86.6	95.8
Redundancy	8.1	7.3	8.1
CC(1/2)		0.998	0.752

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	289	0.3 ul of 7.4 mg/ml protein in 50 mM TRIS pH 7.9, 200 mM NaCl and 0.5 mM TCEP were mixed with the 0.3 ul of SaltRx condition #96 (60% v/v Tacsimate pH 7.0 and 0.1 M BIS-TRIS propane pH 7.0) and equilibrated against SaltRx condition #96 solution in 96 Well 3 drop Crystallization Plate (Swissci)