6IFP

X-ray Crystal Structure of Pseudoazurin Met16Ile 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	2017-12-18
Detector	ADSC QUANTUM 270
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	33.956, 60.183, 47.988
Unit cell angles	90.00, 96.16, 90.00

Refinement procedure

Resolution	30.000 - 1.000
Rwork	0.110
R-free	0.14360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bqk
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	SHELX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.020
High resolution limit [Å]	1.000	2.710	1.000
Rmerge	0.092	0.051	0.801
Rmeas	0.099	0.055	0.875
Rpim	0.037	0.021	0.345
Total number of observations	737381
Number of reflections	103433	5269	5116
<I/σ(I)>	8
Completeness [%]	100.0	99.3	99.8
Redundancy	7.1	7.2	6
CC(1/2)		0.996	0.783

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	0.1 M Tris-HCl, 35 % PEG4000