6YCB

Structure the ananain protease from Ananas comosus covalently bound to with the E64 inhibitor

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	34.400, 58.130, 119.819
Unit cell angles	90.00, 93.46, 90.00

Refinement procedure

Resolution	39.867 - 1.257
R-factor	0.124
Rwork	0.123
R-free	0.15070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6y6l
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]	41.830	41.830	1.280
High resolution limit [Å]	1.250	5.570	1.250
Rmerge	0.076	0.034	2.175
Rmeas	0.083	0.037	2.417
Rpim	0.032	0.014	1.033
Total number of observations	847514	10044	44204
Number of reflections	128434	1561	8798
<I/σ(I)>	12.2	38.2	0.6
Completeness [%]	96.7	99.4	89.1
Redundancy	6.6	6.4	5
CC(1/2)	0.999	0.999	0.281

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	293	1M Li2SO4, 0.5M (NH4)2SO4, 0.1M citrate pH5.6