1TNG

PREDICTION OF NOVEL SERINE PROTEASE INHIBITORS

Experimental procedure

Spacegroup name	P 21 21 21
Unit cell lengths	54.946, 58.424, 67.581
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	7.000 - 1.800
R-factor	0.172
Rwork	0.172
RMSD bond length	0.014 *
Phasing software	X-PLOR
Refinement software	X-PLOR

Data quality characteristics

	Overall
High resolution limit [Å]	1.800 *
Rmerge	0.077 *
Total number of observations	88792 *
Completeness [%]	91.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	8 *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	PEG8000	24-26 (%)
2	1	reservoir	inhibitor	0.1 (M)
3	1	reservoir	ammonium sulfate	0.2 (M)