1MKW

THE CO-CRYSTAL STRUCTURE OF UNLIGANDED BOVINE ALPHA-THROMBIN AND PRETHROMBIN-2: MOVEMENT OF THE YPPW SEGMENT AND ACTIVE SITE RESIDUES UPON LIGAND BINDING

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	273
Detector technology	AREA DETECTOR
Detector	SIEMENS
Spacegroup name	P 21 21 2
Unit cell lengths	87.580, 88.550, 101.030
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	7.000 - 2.300
R-factor	0.19
Rwork	0.190
R-free	0.28200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	24.700 *
Data reduction software	XENGEN
Data scaling software	XENGEN
Phasing software	X-PLOR
Refinement software	X-PLOR

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	7.000
High resolution limit [Å]	2.000	2.300 *
Rmerge	0.072 *
Total number of observations	90801 *
Number of reflections	44681
Completeness [%]	79.0	57 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.3 *	22 *	24% POLYETHYLENE GLYCOL 2000, 0.1M SODIUM ACETATE, PH 4.6, 0.2M AMMONIUM SULFATE

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	15 (mg/ml)
2	1	drop		50 (mM)
3	1	drop		100 (mM)
4	1	reservoir	PEG2000	24 (%)
5	1	reservoir	sodium acetate	0.1 (M)
6	1	reservoir	ammonium sulfate	0.2 (M)
7	1	reservoir		0.1 (%)