9K8Q

Structure of Promiscuous Short Chain reductase Spm14

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	2022-08-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.987
Spacegroup name	P 32 2 1
Unit cell lengths	122.689, 122.689, 128.408
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.800 - 3.300
R-factor	0.2448
Rwork	0.243
R-free	0.27170
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4bms
RMSD bond length	0.005
RMSD bond angle	0.890
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	PHENIX
Refinement software	PHENIX ((1.19.1_4122: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.360
High resolution limit [Å]	3.300	8.940	3.300
Rmerge	0.127	0.048	1.325
Rmeas	0.131	0.050	1.363
Rpim	0.030	0.012	0.316
Number of reflections	17303	948	860
<I/σ(I)>	3.8
Completeness [%]	100.0	100	100
Redundancy	19.5	15.9	18.5
CC(1/2)	1.000	0.999	0.840

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8	289	0.1M Succinic acid pH7.0, 0.1M BICINE pH 8.5, 30%v/v Polyethylene glycol monomethyl ether 550