7NNK

Crystal structure of S116A mutant of hydroxy ketone aldolase (SwHKA) from Sphingomonas wittichii RW1 in complex with hydroxypyruvate

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	71.327, 71.327, 223.185
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	59.533 - 1.800
Rwork	0.183
R-free	0.22470
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6r62
RMSD bond length	0.009
RMSD bond angle	1.666
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]	74.390	74.390	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.101	0.026	1.196
Rmeas	0.132	0.035	1.589
Rpim	0.085	0.022	1.037
Number of reflections	38705	297	2292
<I/σ(I)>	8.5
Completeness [%]	98.5	92.8	99
Redundancy	3.4	3.6	3.2
CC(1/2)	0.997	0.999	0.365

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	292.15	PEG400, HEPES, Magnesium Chloride