5Y23

X-ray crystal structure of Pseudoazurin Met16Phe variant

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	100
Detector technology	CCD
Collection date	2010-06-28
Detector	ADSC QUANTUM 210r
Wavelength(s)	1.0
Spacegroup name	P 1 21 1
Unit cell lengths	34.715, 59.620, 54.324
Unit cell angles	90.00, 105.37, 90.00

Refinement procedure

Resolution	26.200 - 1.400
R-factor	0.143
Rwork	0.141
R-free	0.18160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bqk
RMSD bond length	0.027
RMSD bond angle	2.643
Phasing software	MOLREP
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.450
High resolution limit [Å]	1.400	3.020	1.400
Rmerge	0.058	0.047	0.231
Total number of observations	154641
Number of reflections	40971
<I/σ(I)>	9.8
Completeness [%]	97.4	94.5	96
Redundancy	3.8	3.6	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	Drop: 100 mM Tris-HCl buffer, 15.5 % PEG4000, 31 mg/mL Protein Reservoir: 100 mM Tris-HCl buffer, 31 % PEG4000