6YCE

Structure the bromelain protease from Ananas comosus with a thiomethylated active 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	2011-12-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97911
Spacegroup name	C 2 2 21
Unit cell lengths	91.260, 137.660, 81.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.720 - 1.800
R-factor	0.1719
Rwork	0.170
R-free	0.20620
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1iwd
RMSD bond length	0.009
RMSD bond angle	1.503
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	52.720	52.720	1.840
High resolution limit [Å]	1.790	8.020	1.790
Rmerge	0.074	0.031	1.058
Rmeas	0.077	0.033	1.108
Rpim	0.022	0.010	0.322
Number of reflections	48667	623	3267
<I/σ(I)>	19.2
Completeness [%]	99.4	99.3	92
Redundancy	12.7	11.1	10.9
CC(1/2)	0.999	0.999	0.836

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	293	20% PEG 4000, 20% 2-propanol, 0.1 M citrate pH 5.5