7NR1

Crystal structure of holo-S116A mutant of Hydroxy ketone aldolase (SwHKA) 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	2020-11-17
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9763
Spacegroup name	H 3
Unit cell lengths	71.052, 71.052, 222.689
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	59.310 - 2.300
Rwork	0.215
R-free	0.25120
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6r62
RMSD bond length	0.004
RMSD bond angle	1.482
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	74.230	74.230	2.380
High resolution limit [Å]	2.300	8.910	2.300
Rmerge	0.189	0.057	1.418
Rmeas	0.215	0.064	1.706
Rpim	0.102	0.028	0.934
Number of reflections	18614	326	1792
<I/σ(I)>	7.5
Completeness [%]	100.0	99.8	99.9
Redundancy	8.5	9.8	6.1
CC(1/2)	0.995	0.999	0.408

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	292.15	PEG 400, HEPES, Magnesium Chloride