6MJS

Azurin 122W/124W/126Re

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-05-06
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.00
Spacegroup name	C 2 2 21
Unit cell lengths	53.072, 221.563, 89.996
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	34.926 - 1.850
R-factor	0.1702
Rwork	0.169
R-free	0.19780
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4azu
RMSD bond length	0.012
RMSD bond angle	1.416
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	34.926	34.926	1.950
High resolution limit [Å]	1.850	5.850	1.850
Rmerge		0.041	0.848
Rmeas	0.089	0.049	1.006
Rpim	0.048	0.026	0.534
Total number of observations	145966	4494	21813
Number of reflections	44003	1486	6369
<I/σ(I)>	8.3	20	1.4
Completeness [%]	96.2	93.6	96.3
Redundancy	3.3	3	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	7.2	294	100 mM imidiazole, 100 mM LiNO3, 6.25 mM CuCl2, 28% PEG 4000