5SYD

Circularly permutated azurin (cpAz) based on P. aeruginosa azurin sequence

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2011-07-09
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.075
Spacegroup name	P 31 2 1
Unit cell lengths	115.436, 115.436, 83.145
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.840 - 2.397
R-factor	0.2249
Rwork	0.224
R-free	0.25120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4azu
RMSD bond length	0.005
RMSD bond angle	0.960
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.490
High resolution limit [Å]	2.397	5.170	2.400
Rmerge	0.100	0.070	0.674
Number of reflections	25321
<I/σ(I)>	11
Completeness [%]	99.7	100	97.9
Redundancy	23.5	30.8	17.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	2 uL of 5 mM protein was mixed with equal amount of well buffer (0.1 M Tris, 0.1 M LiNO 3, 0.01 M CUSO 4 with 35% polyethylene glycol 10000), and crystalized using the hanging drop method, with 300 uL well buffer in the crystallization tray.