1BMN

HUMAN ALPHA-THROMBIN COMPLEXED WITH [S-(R*,R*)]-1-(AMINOIMINOMETHYL)-N-[[1-[N-[(2-NAPHTHALENYLSULFONYL)-L-SERYL]-PYRROLIDINYL]METHYL]-3-PIPERIDENECARBOXAMIDE (BMS-189090)

Experimental procedure

Detector technology	AREA DETECTOR
Collection date	1993-09-30
Detector	SIEMENS
Spacegroup name	P 21 21 2
Unit cell lengths	167.780, 49.040, 43.790
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	8.000 - 2.800
R-factor	0.162
Rwork	0.162
RMSD bond length	0.011
RMSD bond angle	1.430 *
Data reduction software	XDS
Data scaling software	XDS
Phasing software	X-PLOR (3.1)
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall
High resolution limit [Å]	2.800 *
Rmerge	0.052
Total number of observations	12793 *
Number of reflections	9687 *
Completeness [%]	74.5 *
Redundancy	1.32

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	7.3 *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	1.5-3 (mg/ml)
2	1	drop	HEPES	25-37.5 (mM)
3	1	drop		15 (mM)
4	1	drop	PEG8000	9-10 (%(w/v))
5	1	drop	sodium acetate	20 (mM)
6	1	drop	magnesium chloride	18-20 (%(w/v))	or lithium chloride
7	1	reservoir	PEG8000	18-20 (%(w/v))
8	1	reservoir	sodium acetate	40 (mM)
9	1	reservoir	magnesium chloride	10 (mM)	or lithium chloride