5ZTD

X-ray Crystal Structure of Pseudoazurin Met16Val 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	2018-02-13
Detector	ADSC QUANTUM 270
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	35.070, 60.560, 54.530
Unit cell angles	90.00, 106.20, 90.00

Refinement procedure

Resolution	24.210 - 1.050
Rwork	0.114
R-free	0.15060
Structure solution method	MOLECULAR REPLACEMEN
Starting model (for MR)	1bqk
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.21)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	52.365	24.199	1.110
High resolution limit [Å]	1.050	3.320	1.050
Rmerge		0.075	0.336
Rmeas	0.110	0.089	0.392
Rpim	0.041	0.035	0.145
Number of reflections	93957	2980	12879
<I/σ(I)>	11.7	8.9	2.3
Completeness [%]	92.1	90	86.8
Redundancy	7	6.3	7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	293	Reservoir: 0.1M Tris-HCl (pH 8.5), 27% PEG1000 Drop: 42mg/mL Met16Val Pseudoazurin, 0.1M Tris-HCl (pH 8.5), 13.5% PEG1000