5XMO

X-ray crystal structure of Pseudoazurin Met16Phe/Thr36Lys 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	2017-05-06
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	93.170, 41.160, 34.830
Unit cell angles	90.00, 98.71, 90.00

Refinement procedure

Resolution	46.050 - 1.190
R-factor	0.12965
Rwork	0.128
R-free	0.16116
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bqk
RMSD bond length	0.033
RMSD bond angle	2.771
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP (11.4.06)
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.048	1.223
High resolution limit [Å]	1.192	1.192
Rmerge		0.317
Rmeas	0.079
Rpim	0.033
Number of reflections	38384
<I/σ(I)>	12.5	4.4
Completeness [%]	92.3	87.3
Redundancy	5.4	5.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	Buffer for crystallization: 0.1 M sodium acetate pH 4.5 Precipitant: 30 % PEG1500 Soaking (Cryoprotectant): 0.1 M Tris-HCl pH 7.5, 40 % PEG1500