3V3G

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	2011-09-16
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	42.050, 72.057, 74.701
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.485 - 1.558
R-factor	0.1722
Rwork	0.170
R-free	0.20030
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.245
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	1.620
High resolution limit [Å]	1.558	3.360	1.558
Rmerge	0.078	0.054	0.488
Number of reflections	32937
<I/σ(I)>	16.8
Completeness [%]	99.4	100	97.9
Redundancy	6.9	6.8	6.6

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 hexahydrate, 0.1M TRIS hydrochloride, pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K