1OKX

Binding Structure of Elastase Inhibitor Scyptolin A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200B
Temperature [K]	100
Detector technology	IMAGE PLATE
Detector	MARRESEARCH
Spacegroup name	P 6 2 2
Unit cell lengths	155.890, 155.890, 91.030
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.290 - 2.800
R-factor	0.21
Rwork	0.210
R-free	0.25800 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1elb
RMSD bond length	0.007 *
RMSD bond angle	1.350 *
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000 *	2.860
High resolution limit [Å]	2.800	2.800
Rmerge	0.133 *	0.390
Number of reflections	16453	999 *
<I/σ(I)>	13.6	5.5
Completeness [%]	99.0 *	100
Redundancy	8.3	8.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	5		PH 5.00

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	sodium acetate	10 (mM)	pH5.0
2	1	drop	protein	18 (mg/ml)
3	1	reservoir	sodium sulfate	0.42 (M)