2UXF

Pseudoazurin with engineered amicyanin ligand loop, oxidized form, pH 5.5

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2006-12-15
Detector	MARRESEARCH
Spacegroup name	H 3 2
Unit cell lengths	105.572, 105.572, 57.286
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 2.000
R-factor	0.166
Rwork	0.164
R-free	0.20400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bqk
RMSD bond length	0.017
RMSD bond angle	1.541
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	2.070
High resolution limit [Å]	2.000	2.000
Rmerge	0.060	0.190
Number of reflections	8274
<I/σ(I)>	23.3	6.3
Completeness [%]	98.6	94.4
Redundancy	4.2	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5		HANGING DROP VAPOR DIFFUSION METHOD, 1 MICRO-L PROTEIN (20 MG/ML IN 100 MM MES, PH 5.5 PLUS 30 MM NACL) MIXED WITH 1 MICRO-L OF RESERVOIR SOLUTION (100 MM MES, PH 5.5 PLUS 2 M AMMONIUM SULFATE AND 2 M NACL)