2UX6

Pseudoazurin with engineered amicyanin ligand loop, oxidized 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	2006-10-21
Detector	MARRESEARCH
Spacegroup name	H 3 2
Unit cell lengths	105.627, 105.626, 57.925
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 1.300
R-factor	0.195
Rwork	0.193
R-free	0.22600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bqk
RMSD bond length	0.010
RMSD bond angle	1.220
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	0.060	0.290
Number of reflections	28824
<I/σ(I)>	14.3	3.1
Completeness [%]	94.5	71.4
Redundancy	3.6	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5		HANGING DROP VAPOR DIFFUSION METHOD, MIXING 1MICRO-L OF PROTEIN (20 MG/ML IN 50 MM TRIS/HCL, PH 7.5 PLUS 30 MM NACL) WITH 1 MICRO-L RESERVOIR SOLUTION (10 MM TRIS/HCL, PH 7.5 PLUS 2 M AMMONIUM SULFATE PLUS 2 M NACL).