2UXG

Pseudoazurin with engineered amicyanin ligand loop, reduced 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	2007-01-09
Detector	MARRESEARCH
Spacegroup name	H 3 2
Unit cell lengths	105.355, 105.355, 56.487
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 1.990
R-factor	0.163
Rwork	0.160
R-free	0.23000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bqk
RMSD bond length	0.016
RMSD bond angle	1.556
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	2.050
High resolution limit [Å]	1.980	1.980
Rmerge	0.060	0.220
Number of reflections	8140
<I/σ(I)>	18.5	2.8
Completeness [%]	95.6	64.3
Redundancy	7.1	3.8

Crystallization Conditions

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