1CUB

CUTINASE, N172K, R196D MUTANT, MONOCLINIC CRYSTAL FORM

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RUH2R
Temperature [K]	293
Detector technology	IMAGE PLATE
Detector	MAR scanner 180 mm plate
Spacegroup name	P 1 21 1
Unit cell lengths	35.120, 67.360, 37.050
Unit cell angles	90.00, 93.90, 90.00

Refinement procedure

Resolution	6.000 - 1.750
R-factor	0.147
Rwork	0.147
RMSD bond length	0.012
RMSD bond angle	1.580
Data reduction software	MARXDS
Phasing software	X-PLOR (3.1)
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall
High resolution limit [Å]	1.750 *
Rmerge	0.038
Total number of observations	63801 *
Number of reflections	15523
Completeness [%]	89.0
Redundancy	4.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *			CRYSTAL FORMS OF THIS MUTANT. THE THREE FORMS ARE REFERRED TO AS N172K,R196E_I, N172K,R196E_II, N172K,R196E_III BY THE AUTHORS. FORM I CRYSTALLIZES IN THE SAME SPACE GROUP OF THE NATIVE ENZYME.

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	PEG6000	2-20 (%(w/v))
2	1	drop	HEPES	100 (mM)
3	1	drop	cutinase	5-15 (mg/ml)