5Z0X

X-ray Crystal Structure of Pseudoazurin Met16Tyr 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	2017-11-24
Detector	ADSC QUANTUM 270
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	34.540, 59.030, 54.000
Unit cell angles	90.00, 105.56, 90.00

Refinement procedure

Resolution	30.000 - 1.460
R-factor	0.1481
Rwork	0.146
R-free	0.19060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4yl4
RMSD bond length	0.020
RMSD bond angle	2.122
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	52.021	28.287	1.540
High resolution limit [Å]	1.460	4.620	1.460
Rmerge		0.033	0.357
Rmeas	0.081	0.039	0.425
Rpim	0.043	0.021	0.227
Total number of observations	95447
Number of reflections	29007	1049	4059
<I/σ(I)>	9.3	19.3	2
Completeness [%]	80.8	88.6	77.6
Redundancy	3.3	3.1	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	0.1M Tris-HCl, 34% PEG4000, 45mg/mL Protein