1A3E

COMPLEX OF HUMAN ALPHA-THROMBIN WITH THE BIFUNCTIONAL BORONATE INHIBITOR BOROLOG2

Experimental procedure

Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1996-07-09
Detector	RIGAKU RAXIS II
Spacegroup name	C 1 2 1
Unit cell lengths	71.204, 72.041, 73.012
Unit cell angles	90.00, 100.93, 90.00

Refinement procedure

Resolution	20.000 - 1.850
R-factor	0.176 *
Rwork	0.170
R-free	0.22400 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hgt
RMSD bond length	0.016 *
RMSD bond angle	2.245 *
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	1.920
High resolution limit [Å]	1.850	1.850
Rmerge	0.070	0.390 *
Number of reflections	30363
<I/σ(I)>	13	2.2
Completeness [%]	98.5	97.4
Redundancy	3.15	3

Crystallization Conditions

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