1AD8

COMPLEX OF THROMBIN WITH AND INHIBITOR CONTAINING A NOVEL P1 MOIETY

Experimental procedure

Source type	ROTATING ANODE
Source details	SIEMENS
Temperature [K]	277
Detector technology	IMAGE PLATE
Collection date	1995-07-11
Detector	RIGAKU
Spacegroup name	C 1 2 1
Unit cell lengths	70.550, 72.050, 73.000
Unit cell angles	90.00, 101.00, 90.00

Refinement procedure

Resolution	8.000 - 2.000
R-factor	0.205
Rwork	0.205
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	THROMBIN-HIRUGEN-PEPTIDE 1A COMPLEX (UNPUBLISHED)
RMSD bond length	0.012
RMSD bond angle	25.400 *
Data reduction software	XDS
Data scaling software	XDS
Phasing software	X-PLOR (3.1)
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	1000.000	2.100
High resolution limit [Å]	2.000	2.000
Rmerge	0.049 *
Total number of observations	61748 *
Number of reflections	23326
<I/σ(I)>	22	3.7
Completeness [%]	95.8	94.5
Redundancy	2.65	2.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.3		A DROP WITH 1.62 MG/ML PROTEIN, 0.375 M NACL, 0.09 M PHOSPHATE BUFFER (PH 7.3), 0.5 MM AZIDE, 4.9 MM INHIBITOR AND 15% (W/V) PEG8000 WAS EQUILIBRATED AGAINST 30% (W/V)PEG8000 IN 0.08 M PHOSPHATE BUFFER (PH 7.3), USING A HANGING DROP SETUP., vapor diffusion - hanging drop

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	1.62 (mg/ml)
2	1	drop		0.375 (M)
3	1	drop	phosphate	0.09 (M)
4	1	drop		0.5 (mM)
5	1	drop	peptide II	4.9 (mM)
6	1	drop	PEG8000	15 (%(w/v))
7	1	reservoir	PEG8000	30 (%(w/v))
8	1	reservoir	phosphate	0.08 (M)
9	1	reservoir		0.5 (mM)