3V3I

Kinetic and structural studies of thermostabilized mutants of HCA II.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2011-09-22
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	42.015, 71.526, 74.571
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.460 - 1.730
R-factor	0.201
Rwork	0.195
R-free	0.25300
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.368
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.7.2_869)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.800
High resolution limit [Å]	1.729	3.740	1.729
Rmerge	0.102	0.061	0.362
Number of reflections	20425
<I/σ(I)>	19.6
Completeness [%]	84.9	79.3	99.7
Redundancy	5.4	5.5	5.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	30% w/v PEG 4000 0.2M Magnesium chloride 0.1M TRIS hydrochloride, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K