7YK9

Neutron Structure of PcyA I86D Mutant Complexed with Biliverdin at Room Temperature

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE BL-17A
Synchrotron site	Photon Factory
Beamline	BL-17A
Temperature [K]	300
Detector technology	PIXEL
Collection date	2017-12-05
Detector	DECTRIS PILATUS3 S 2M
Wavelength(s)	0.98
Spacegroup name	P 21 21 2
Unit cell lengths	71.325, 97.415, 43.134
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.550 - 2.000
Rwork	0.171
R-free	0.20290
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5b4h
RMSD bond length	0.016
RMSD bond angle	1.456
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	REFMAC
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	2.050	1.930
High resolution limit [Å]	1.900	2.000	1.900
Number of reflections	24473	1154	1206
<I/σ(I)>	18.714
Completeness [%]	100.0
Redundancy	4.9
CC(1/2)	0.988	0.762	0.797

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	ammonium sulfate, sodium chloride, sodium cacodylate
1	VAPOR DIFFUSION, SITTING DROP		293	ammonium sulfate, sodium chloride, sodium cacodylate