1EOL

Design of P1' and P3' residues of trivalent thrombin inhibitors and their crystal structures

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	298
Detector technology	IMAGE PLATE
Collection date	1996-04-03
Detector	RIGAKU RAXIS IIC
Spacegroup name	C 1 2 1
Unit cell lengths	71.100, 71.900, 73.300
Unit cell angles	90.00, 100.50, 90.00

Refinement procedure

Resolution	8.000 - 2.100
R-factor	0.192 *
Rwork	0.193
R-free	0.24000
RMSD bond length	0.009 *
RMSD bond angle	1.720 *
Data scaling software	SCALEPACK
Phasing software	X-PLOR
Refinement software	X-PLOR (3.843)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	99.000	2.170
High resolution limit [Å]	2.100	2.100
Rmerge	0.060	0.160
Total number of observations	85433 *
Number of reflections	20926
<I/σ(I)>	16.6
Completeness [%]	98.1	84.3
Redundancy	3	2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	18 *	PEG 4000, Potassium sulfate, citric acid pH 5.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	6 (mg/ml)
2	1	drop	potassium sulfate	50 (mM)
3	1	drop	citrate	50 (mM)
4	1	reservoir	PEG4000	25 (%(w/v))
5	1	reservoir	potassium sulfate	40 (mM)
6	1	reservoir	citric acid	100 (mM)
7	1	reservoir	sodium phosphate