9C18

Human biliverdin IX beta reductase in complex with NADP in space group P1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-1
Synchrotron site	NSLS-II
Beamline	17-ID-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2024-04-02
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.9201
Spacegroup name	P 1
Unit cell lengths	41.940, 41.977, 60.212
Unit cell angles	84.11, 87.24, 63.66

Refinement procedure

Resolution	31.880 - 1.900
R-factor	0.2071
Rwork	0.206
R-free	0.22920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	9c16
RMSD bond length	0.007
RMSD bond angle	0.980
Data reduction software	autoPROC
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	31.880	1.930
High resolution limit [Å]	1.900	1.900
Rmerge	0.196	1.996
Rmeas	0.231	2.330
Rpim	0.120	1.196
Number of reflections	28264	1414
<I/σ(I)>	4.3	0.7
Completeness [%]	97.8
Redundancy	3.6
CC(1/2)	0.988	0.367

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	291	0.1 M MES pH 6.5, 12% (w/v) PEG20000, 25% (v/v) MPD, 1 mM NADP+