7O5I

Crystal structure of apo-SwHKA (Hydroxy ketone aldolase) from Sphingomonas wittichii RW1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-26
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9763
Spacegroup name	P 42 3 2
Unit cell lengths	116.376, 116.376, 116.376
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.040 - 1.350
R-factor	0.1335
Rwork	0.132
R-free	0.16060
Structure solution method	SAD
RMSD bond length	0.011
RMSD bond angle	1.095
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	SHELXDE
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	116.380	116.380	1.370
High resolution limit [Å]	1.350	7.390	1.350
Rmerge	0.111	0.063	2.319
Rmeas	0.114	0.065	2.405
Rpim	0.025	0.016	0.627
Number of reflections	59487	463	2892
<I/σ(I)>	12.9	33.2	1.7
Completeness [%]	100.0
Redundancy	20.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	277.15	HEPES, Sodium Citrate