3IMA

Complex structure of tarocystatin and papain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSRRC BEAMLINE BL13C1
Synchrotron site	NSRRC
Beamline	BL13C1
Temperature [K]	100
Detector technology	CCD
Collection date	2008-03-26
Detector	ADSC QUANTUM 210
Wavelength(s)	0.97315
Spacegroup name	P 21 21 21
Unit cell lengths	36.060, 99.720, 165.590
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.890 - 2.030
R-factor	0.182
Rwork	0.182
R-free	0.23300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ppn
RMSD bond length	0.012
RMSD bond angle	1.700
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.100
High resolution limit [Å]	2.030	2.030
Rmerge	0.100	0.410
Number of reflections	39400
<I/σ(I)>	16.4	3.1
Completeness [%]	99.0	95.7
Redundancy	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	30% PEG MME 2000, 0.1M Sodium Acetate trihydrate pH 4.6, 0.2M Ammonium Sulfate, VAPOR DIFFUSION, HANGING DROP, temperature 298K