1A3B

COMPLEX OF HUMAN ALPHA-THROMBIN WITH THE BIFUNCTIONAL BORONATE INHIBITOR BOROLOG1

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU FR-D
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1997-07-15
Detector	RIGAKU RAXIS II
Spacegroup name	C 1 2 1
Unit cell lengths	70.150, 71.340, 71.650
Unit cell angles	90.00, 100.23, 90.00

Refinement procedure

Resolution	20.000 - 1.800
R-factor	0.17 *
Rwork	0.170
R-free	0.23000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011 *
RMSD bond angle	1.300 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	1.850
High resolution limit [Å]	1.800	1.800
Rmerge	0.053	0.325
Number of reflections	32141
<I/σ(I)>	17	3
Completeness [%]	99.2	98
Redundancy	2.4	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.15		20% PEG 8000, 0.05 M SODIUM PHOSPHATE, PH 7.15

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG8000	20 (%)
2	1	reservoir		0.05 (M)
3	1	reservoir		0.05 (M)