6Y6L

Structure the ananain protease from Ananas comosus with a thiomethylated catalytic cysteine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-09-23
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.980110
Spacegroup name	P 1 21 1
Unit cell lengths	34.482, 57.861, 119.913
Unit cell angles	90.00, 93.00, 90.00

Refinement procedure

Resolution	39.916 - 1.300
R-factor	0.121
Rwork	0.120
R-free	0.13970
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6yce
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Phasing software	PHASER
Refinement software	PHENIX (1.14_3260)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	119.749	39.916	1.370
High resolution limit [Å]	1.300	4.110	1.300
Rmerge		0.048	0.658
Rmeas	0.087	0.052	0.712
Rpim	0.033	0.020	0.271
Total number of observations	768537	25464	107560
Number of reflections	112222	3791	15955
<I/σ(I)>	11.2	25.2	2.7
Completeness [%]	97.1	99.8	94.9
Redundancy	6.8	6.7	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	NaK tartrate 1 M, MES 0.1M at pH6