5WV4

X-ray Crystal Structure of Pseudoazurin Met16Gly 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	2015-06-17
Detector	ADSC QUANTUM 270
Wavelength(s)	1.0
Spacegroup name	P 21 21 2
Unit cell lengths	60.236, 93.857, 34.628
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	30.020 - 1.800
R-factor	0.1826
Rwork	0.179
R-free	0.24160
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bqk
RMSD bond length	0.012
RMSD bond angle	1.589
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	MOLREP (10.2.35)
Refinement software	REFMAC (5.8.0155)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.830
High resolution limit [Å]	1.800	4.880	1.800
Rmerge	0.118	0.072	0.480
Number of reflections	19052
<I/σ(I)>	5
Completeness [%]	99.7	97.2	100
Redundancy	6.9	6.1	7
CC(1/2)		0.991	0.909

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	28% PEG 4000, 0.1 M Tris-HCl buffer