3RAR

X-ray structure of a bound phosphonate transition state analog and enantioselectivity of Candida rugosa lipase toward chiral carboxylic acids

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	1995-07-17
Detector	RIGAKU RAXIS IIC
Wavelength(s)	1.5418
Spacegroup name	C 2 2 21
Unit cell lengths	65.000, 97.500, 176.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	54.100 - 2.190
R-factor	0.171
Rwork	0.171
R-free	0.21100
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1lpp
RMSD bond length	0.006
RMSD bond angle	1.300
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	54.100	54.100	2.250
High resolution limit [Å]	2.190	15.000	2.190
Rmerge	0.092	0.073	0.235
Number of reflections	23670
Completeness [%]	81.0	83.5	58.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.3	296	40% (v/v) 2-methyl-2,4-pentanediol, 30 mM sodium acetate buffer and 30 mM CaCl2., pH 5.3, VAPOR DIFFUSION, HANGING DROP, temperature 296K
1	VAPOR DIFFUSION, HANGING DROP	5.3	296	40% (v/v) 2-methyl-2,4-pentanediol, 30 mM sodium acetate buffer and 30 mM CaCl2., pH 5.3, VAPOR DIFFUSION, HANGING DROP, temperature 296K