2UX7

Pseudoazurin with engineered amicyanin ligand loop, reduced form, pH 7.5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	MPG/DESY, HAMBURG BEAMLINE BW6
Synchrotron site	MPG/DESY, HAMBURG
Beamline	BW6
Temperature [K]	100
Detector technology	CCD
Collection date	2006-10-25
Detector	MARRESEARCH
Spacegroup name	H 3 2
Unit cell lengths	105.756, 105.756, 57.280
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 1.300
R-factor	0.192
Rwork	0.192
R-free	0.20100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bqk
RMSD bond length	0.008
RMSD bond angle	1.184
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.350
High resolution limit [Å]	1.300	1.300
Rmerge	0.094	0.390
Number of reflections	29429
<I/σ(I)>	15.7	3.6
Completeness [%]	97.6	94
Redundancy	15.2	11.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5		HANGING DROP VAPOR DIFFUSION METHOD, 1 MICRO-L OF PROTEIN (20MG/ML IN 50 MM TRIS/HCL PLUS 30 MM NACL) WERE MIXED WITH 1 MICRO-L RESORVOIR SOLUTION (10 MM TRIS/HCL PLUS 2 M AMMONIUM SULFATE AND 2 M NACL). THE CRYSTALS WERE REDUCED BY ADDING 50 MM MERCAPTOETHANOL TO THE RESERVOIR SOLUTION AND BECAME COLORLESS AFTER 3 HOURS., pH 7.5