21JM

Crystal structure of high-molecular-weight PAH dihydrodiol dehydrogenase PahB from Altererythrobacter sp. H2 in complex with substrate

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-01
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.97853
Spacegroup name	I 2 2 2
Unit cell lengths	74.837, 79.310, 94.427
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	35.666 - 1.350
R-factor	0.1459
Rwork	0.145
R-free	0.15950
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.145
Data reduction software	HKL-2000
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	39.650	1.370
High resolution limit [Å]	1.350	1.350
Rmerge	0.070	0.548
Rmeas	0.073	0.580
Rpim	0.020	0.182
Total number of observations	782687	27341
Number of reflections	61070	2863
<I/σ(I)>	23.5	4.9
Completeness [%]	98.9
Redundancy	12.8	9.5
CC(1/2)	0.999	0.900

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	ammonium chloride, PEG 3350