6MJT

Azurin 122F/124W/126Re

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-10-27
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5406
Spacegroup name	C 1 2 1
Unit cell lengths	97.910, 33.970, 77.260
Unit cell angles	90.00, 98.55, 90.00

Refinement procedure

Resolution	20.985 - 1.893
R-factor	0.2221
Rwork	0.221
R-free	0.24460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1azu
RMSD bond length	0.008
RMSD bond angle	1.307
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.21)
Phasing software	PHASER (2.5.2)
Refinement software	PHENIX ((phenix.refine: 1.8.1_1168))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.393	38.393	2.000
High resolution limit [Å]	1.893	5.990	1.890
Rmerge		0.086	0.150
Rmeas	0.077	0.115	0.193
Rpim	0.049	0.075	0.121
Total number of observations	46285	1496	6435
Number of reflections	19028	662	2625
<I/σ(I)>	9.6	13	5.1
Completeness [%]	93.8	95.5	88.8
Redundancy	2.4	2.3	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	4.5	294	0.1 M NaOAc, 120 mM/150 mM Li2SO4, and 48.6% PEG 400/27.7% PEG 8000 at pH 4.5