7ERE

Crystal structure of human Biliverdin IX-beta reductase B with Pyrantel Pamoate (PPA)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 4A
Synchrotron site	PAL/PLS
Beamline	4A
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97942
Spacegroup name	P 21 21 21
Unit cell lengths	83.982, 117.381, 81.970
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.720 - 1.600
R-factor	0.1714
Rwork	0.171
R-free	0.19800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1he5
RMSD bond length	0.009
RMSD bond angle	1.042
Data scaling software	HKL-2000 (1.16_3549)
Phasing software	PHASER
Refinement software	PHENIX (1.19.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.720	1.657
High resolution limit [Å]	1.600	1.600
Rmerge	0.094	0.368
Number of reflections	107048	10523
<I/σ(I)>	11.92
Completeness [%]	99.6
Redundancy	10.2
CC(1/2)	0.999	0.927

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	291.15	1.9-2.0M Ammonium sulfate, 0.1M Bis-tris(pH 6.5)