6YCC

Structure the ananain protease from Ananas comosus covalently bound to 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	34.324, 59.486, 119.061
Unit cell angles	90.00, 92.86, 90.00

Refinement procedure

Resolution	34.281 - 1.300
R-factor	0.1453
Rwork	0.144
R-free	0.16850
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]	118.913	39.638	1.370
High resolution limit [Å]	1.300	4.110	1.300
Rmerge		0.071	0.583
Rmeas	0.115	0.077	0.646
Rpim	0.044	0.030	0.271
Total number of observations	714869	25601	80007
Number of reflections	114958	3859	15649
<I/σ(I)>	8.3	17.1	2.1
Completeness [%]	97.7	99.9	91.3
Redundancy	6.2	6.6	5.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	293	0.5 M Li2SO4, 0.1 M citrate buffer at pH 5.6