3NZ1

Crystal Structure of Kemp Elimination Catalyst 1A53-2 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	2009-08-04
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	1.013
Spacegroup name	P 31 2 1
Unit cell lengths	60.720, 60.720, 120.180
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	52.580 - 1.560
R-factor	0.1742
Rwork	0.172
R-free	0.21040
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.027
RMSD bond angle	2.397
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]	52.585	40.060	1.640
High resolution limit [Å]	1.560	4.930	1.560
Rmerge		0.040	0.504
Total number of observations		4722	21420
Number of reflections	37246
<I/σ(I)>	8.8	13.3	1.2
Completeness [%]	99.8	95.8	100
Redundancy	4	3.7	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	298	0.2 potassium sodium tartrate, 2M ammonium sulfate, 0.1 M sodium citrate/citric acid, pH 5.6, VAPOR DIFFUSION, SITTING DROP, temperature 298K