1KVX

CARBOXYLIC ESTER HYDROLASE, SINGLE MUTANT D99A OF BOVINE PANCREATIC PLA2, 1.9 A ORTHORHOMBIC FORM

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU R-AXIS II
Temperature [K]	291
Detector technology	IMAGE PLATE
Collection date	1996-10-28
Detector	RIGAKU RAXIS IIC
Spacegroup name	P 21 21 21
Unit cell lengths	46.560, 64.570, 37.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.900
R-factor	0.2
Rwork	0.200
R-free	0.31300
Structure solution method	THE HIGH RESOLUTION ATOMIC COORDINATES OF THE ORTHORHOMBIC FORM OF THE RECOMBINANT ENZYME (PDB ENTRY 1UNE) WERE USED AS THE STARTING MODEL FOR THE REFINEMENT.
Starting model (for MR)	WILD TYPE PDB ENTRY 1UNE
RMSD bond length	0.011
RMSD bond angle	22.200 *
Data reduction software	R-AXIS (IIC)
Data scaling software	R-AXIS (II)
Phasing software	X-PLOR (3.1)
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	10.000	1.990
High resolution limit [Å]	1.900	1.900
Rmerge	0.067	0.192
Total number of observations	20534 *
Number of reflections	8110
Completeness [%]	86.0	83
Redundancy	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.2	291 *	CRYSTALS WERE GROWN BY CO-CRYSTALLIZATION BY THE HANGING DROP VAPOR DIFFUSION METHOD USING THE CONDITIONS 5 (MICRO)L OF THE PROTEIN (15 MG/ML OF THE PROTEIN), 5MM CACL2, 50MM TRIS BUFFER, PH 7.2 AND 2.0 (MICRO)L OF 50% MPD IN THE DROPLET. THE RESERVOIR CONTAINED (75%) OF MPD., vapor diffusion - hanging drop

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	11 (mg/ml)
2	1	drop	Tris	7.9 (mM)
3	1	drop		3.6 (mM)
4	1	drop	MPD	14 (%)
5	1	reservoir	MPD	75 (%)