6MJR

Azurin 122W/124F/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	2012-10-25
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5406
Spacegroup name	P 21 21 21
Unit cell lengths	62.250, 63.260, 133.690
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	22.973 - 2.012
R-factor	0.1474
Rwork	0.145
R-free	0.18930
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.232
Data reduction software	MOSFLM
Data scaling software	SCALA (0.1.26)
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]	45.950	45.950	2.060
High resolution limit [Å]	2.010	9.000	2.010
Rmerge	0.073	0.059	0.217
Rmeas	0.089	0.073	0.269
Rpim	0.050	0.041	0.156
Total number of observations	98612	1053	6592
Number of reflections	34806	388	2493
<I/σ(I)>	10.5	16.9	5.1
Completeness [%]	97.6	85.5	96.2
Redundancy	2.8	2.7	2.6
CC(1/2)	0.992	0.986	0.821

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