3O2L

Crystal Structure of an Inactive Kemp Elimination Design HG-1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2007-10-03
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	48.288, 72.452, 74.636
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.380 - 2.000
R-factor	0.17047
Rwork	0.167
R-free	0.22932
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.024
RMSD bond angle	1.802
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.25)
Phasing software	PHASER (1.3.3)
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	74.633	29.527	2.110
High resolution limit [Å]	2.000	6.320	2.000
Rmerge	0.025	0.017	0.044
Number of reflections	18096
<I/σ(I)>	30.7	32.8	13.9
Completeness [%]	99.2	93.6	98.2
Redundancy	2.7	2.7	2.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	0.8 M potassium-sodium tartrate, 0.1 M Tris, 0.05% PEG-MME 5000, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K