5X31

Pseudoazurin from Alcaligenes faecalis (space group P65)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL44XU
Synchrotron site	SPring-8
Beamline	BL44XU
Temperature [K]	100
Detector technology	CCD
Collection date	2016-12-11
Detector	RAYONIX MX300HE
Wavelength(s)	0.9000
Spacegroup name	P 61
Unit cell lengths	68.686, 68.686, 94.160
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	36.920 - 2.600
R-factor	0.1964
Rwork	0.194
R-free	0.23886
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1paz
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.540
High resolution limit [Å]	2.500	2.500
Rmerge	0.123	0.240
Rmeas	0.145	0.279
Rpim	0.076	0.141
Number of reflections	8741	447
<I/σ(I)>	13.4	6.1
Completeness [%]	99.2	99.8
Redundancy	3.7	3.9
CC(1/2)		0.953

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	0.2 M Sodium acetate trihydrate, 0.1 M Sodium cacodylate trihydrate pH 6.5, 32.5-37.5% Polyethylene glycol 8000, 1.5 micro L of protein solution and 1.5 micro L reservoir