7O5V

Crystal structure of holo-H44A mutant of Hydroxy ketone aldolase (SwHKA) from Sphingomonas wittichii RW1, in complex with Hydroxypyruvate

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-03
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9766
Spacegroup name	H 3
Unit cell lengths	70.914, 70.914, 222.572
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	53.769 - 1.950
Rwork	0.162
R-free	0.21200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6r62
RMSD bond length	0.010
RMSD bond angle	1.633
Data reduction software	XDS
Data scaling software	Aimless (0.7.4)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	53.770	53.770	2.000
High resolution limit [Å]	1.950	8.940	1.950
Rmerge	0.083	0.022	0.835
Rmeas	0.116	0.031	1.154
Rpim	0.081	0.022	0.794
Number of reflections	29321	300	2104
<I/σ(I)>	7.3
Completeness [%]	96.3
Redundancy	2.6	2.7	2.6
CC(1/2)	0.998	0.999	0.378

Crystallization Conditions

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