1R0R

1.1 Angstrom Resolution Structure of the Complex Between the Protein Inhibitor, OMTKY3, and the Serine Protease, Subtilisin Carlsberg

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	CCD
Collection date	2001-03-15
Detector	ADSC QUANTUM 4
Wavelength(s)	0.9537
Spacegroup name	C 2 2 21
Unit cell lengths	62.329, 70.810, 127.476
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.250 - 1.100
R-factor	0.15873
Rwork	0.158
R-free	0.18400 *
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.475
Data reduction software	HKL-2000
Data scaling software	d*TREK
Phasing software	AMoRE
Refinement software	REFMAC (5.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	15.250	1.150
High resolution limit [Å]	1.100	1.100
Rmerge	0.094 *	0.240
Total number of observations	305107 *
Number of reflections	101307 *
<I/σ(I)>	5.76	1.01
Completeness [%]	94.1	92.9
Redundancy	3.01	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6 *	293	0.2 M ammonium dihydrogen phosphate, 0.1 M Tris, and 50%(v/v) 2-methyl-2,4-pentanediol (MPD), pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	30 (mg/ml)
2	1	drop	MES	20 (mM)	pH6.0
3	1	drop		150 (mM)
4	1	reservoir	ammonium dihydrogen phosphate	0.2 (M)
5	1	reservoir	Tris	0.1 (M)	pH8.5
6	1	reservoir	MPD	50 (%(v/v))