3NYD

Crystal Structure of Kemp Eliminase HG-2 Complexed with Transition State Analog 5-Nitro Benzotriazole

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-06-10
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.99
Spacegroup name	P 21 21 21
Unit cell lengths	75.766, 78.054, 98.203
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.080 - 1.230
R-factor	0.15878
Rwork	0.157
R-free	0.19597
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.028
RMSD bond angle	2.354
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.12)
Phasing software	PHASER (2.1.4)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	61.104	34.081	1.300
High resolution limit [Å]	1.230	3.890	1.230
Rmerge		0.033	0.338
Number of reflections	166622
<I/σ(I)>	10.3	18.7	2
Completeness [%]	98.8	86.8	96.4
Redundancy	3.5	3.4	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	298	0.1M sodium acetate, 2M ammonium sulfate, pH 4.6, VAPOR DIFFUSION, SITTING DROP, temperature 298K