4QRV

Crystal structure of I86F mutant of papain

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE BM14
Synchrotron site	ESRF
Beamline	BM14
Wavelength(s)	0.95
Spacegroup name	P 1 21 1
Unit cell lengths	42.670, 74.267, 116.326
Unit cell angles	90.00, 92.85, 90.00

Refinement procedure

Resolution	37.133 - 1.978
R-factor	0.2009
Rwork	0.198
R-free	0.24940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.008
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.8.4_1496)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.010
High resolution limit [Å]	1.978	5.370	1.980
Rmerge	0.089	0.061	0.611
Number of reflections	50450
<I/σ(I)>	8.2
Completeness [%]	99.8	99.6	98.6
Redundancy	5.7	5.5	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	hanging drop	7.5	298	8% PEG 4000, pH 7.5, hanging drop, temperature 298K