5OOH

Human biliverdin IX beta reductase: NADP/Erythrosin extra bluish ternary complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-04-14
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	49.263, 40.259, 107.231
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.194 - 1.200
R-factor	0.1232
Rwork	0.122
R-free	0.14740
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1hdo
RMSD bond length	0.011
RMSD bond angle	1.297
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	40.300	1.220
High resolution limit [Å]	1.200	1.200
Rmerge	0.106	0.838
Rmeas	0.111	0.893
Rpim	0.034	0.308
Number of reflections	65182	3061
<I/σ(I)>	15.3	3.1
Completeness [%]	96.6	92.4
Redundancy	10.1	8.3
CC(1/2)	0.999	0.808

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		293	30% PEG 3350, 0.2 M AMMONIUM SULFATE, 0.1 M SODIUM CACODYLATE PH 6.5. NADP ADDED TO A FINAL CONCENTRATION OF 2.5 MM