1FDK

CARBOXYLIC ESTER HYDROLASE (PLA2-MJ33 INHIBITOR COMPLEX)

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU R-AXIS II
Temperature [K]	291
Detector technology	IMAGE PLATE
Collection date	1997-02-04
Detector	RIGAKU RAXIS IIC
Spacegroup name	P 31 2 1
Unit cell lengths	46.360, 46.360, 102.560
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	8.000 - 1.910
R-factor	0.184
Rwork	0.184
R-free	0.28000
Structure solution method	THE HIGH RESOLUTION ATOMIC COORDINATES OF THE WILD TYPE WERE USED AS THE STARTING MODEL FOR REFINEMENT
Starting model (for MR)	WILD TYPE PLA2
RMSD bond length	0.013
RMSD bond angle	22.700 *
Data reduction software	R-AXIS (IIC)
Data scaling software	R-AXIS (II)
Phasing software	X-PLOR
Refinement software	X-PLOR

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	51.280	1.960
High resolution limit [Å]	1.910	1.910
Rmerge	0.087	0.411
Total number of observations	38344 *
Number of reflections	9907
Completeness [%]	93.0	82
Redundancy	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2		CRYSTALS WERE GROWN BY CO-CRYSTALLIZATION BY THE HANGING DROP VAPOR DIFFUSION METHOD USING THE CONDITIONS 5 (MICRO)L OF THE MUTANT PROTEIN (15 MG/ML OF THE PROTEIN), 5MM CACL2, 50MM TRIS BUFFER, PH 7.2, 2.0 (MICRO)L OF 75% MPD IN THE DROPLET AND 1(MICRO)L OF MJ33 INHIBITOR SOLUTION (2.5MM CONCENTRATION). THE RESERVOIR CONTAINED (50%) OF MPD., vapor diffusion - hanging drop

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	15 (mg/ml)
2	1	drop		5 (mM)
3	1	drop	Tris-HCl	50 (mM)
4	1	drop	MPD	75 (%)
5	1	drop	inhibitor	2.5 (mM)
6	1	reservoir	MPD	50 (%)