9C17

Human biliverdin IX beta reductase in complex with NADP and BCT001028

This is a non-PDB format compatible entry.

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	C 1 2 1
Unit cell lengths	76.024, 42.137, 66.150
Unit cell angles	90.00, 108.09, 90.00

Refinement procedure

Resolution	33.890 - 1.630
R-factor	0.1797
Rwork	0.179
R-free	0.19960
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	9c16
RMSD bond length	0.007
RMSD bond angle	0.999
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]	33.890	1.660
High resolution limit [Å]	1.630	1.630
Rmerge	0.173	1.529
Rmeas	0.201	1.766
Rpim	0.101	0.872
Number of reflections	24724	1200
<I/σ(I)>	5.4	1.1
Completeness [%]	99.6	99.6
Redundancy	3.9	4
CC(1/2)	0.991	0.346

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+