9FEB

Short-chain dehydrogenase/reductase (SDR) from Thermus caliditerrae in complex with NADP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-16
Detector	DECTRIS EIGER2 X CdTe 16M
Wavelength(s)	0.976250
Spacegroup name	P 21 21 21
Unit cell lengths	56.621, 121.862, 162.910
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	24.800 - 1.698
R-factor	0.177
Rwork	0.176
R-free	0.19800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	0.980
Data reduction software	autoPROC
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.11.8)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	97.582	1.869
High resolution limit [Å]	1.698	1.698
Rmerge	0.129	1.250
Rpim	0.048	0.483
Number of reflections	91711	4586
<I/σ(I)>	8.72	1.6
Completeness [%]	94.3	65.3
Redundancy	8.1	7.6
CC(1/2)	0.997	0.702

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293.15	0.1M Tris, 0.2M magnesium chloride, and 6% w/v PEG8000