9K8R

Structure of Promiscuous short chain dehydrogenase Spm14 in complex with NADPH

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-11
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.987
Spacegroup name	P 32 1 2
Unit cell lengths	123.285, 123.285, 98.611
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.504 - 3.100
R-factor	0.1845
Rwork	0.184
R-free	0.20120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bms
RMSD bond length	0.017
RMSD bond angle	1.343
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX ((1.16_3549: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.150
High resolution limit [Å]	3.077	8.400	3.100
Rmerge	0.166	0.039	1.101
Rmeas	0.175	0.042	1.159
Rpim	0.055	0.013	0.361
Number of reflections	16043	847	776
<I/σ(I)>	4.9
Completeness [%]	100.0	99.9	100
Redundancy	9.9	8.9	10.2
CC(1/2)	0.995	0.998	0.748

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	289	0.2M Sodium thiocyanate, 20%w/v Polyethylene glycol 3,350