7O87

Crystal structure of holo-F210W 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 P13 (MX1)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P13 (MX1)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-05-03
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9763
Spacegroup name	H 3
Unit cell lengths	70.814, 70.814, 221.899
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	53.731 - 1.500
Rwork	0.184
R-free	0.22540
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6r62
RMSD bond length	0.010
RMSD bond angle	1.582
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]	73.970	73.970	1.530
High resolution limit [Å]	1.500	8.220	1.500
Rmerge	0.111	0.068	0.957
Rmeas	0.148	0.091	1.278
Rpim	0.098	0.059	0.840
Number of reflections	65270	403	3274
<I/σ(I)>	6
Completeness [%]	98.2	98.8	99.1
Redundancy	3.3	3.6	3.3
CC(1/2)	0.990	0.989	0.375

Crystallization Conditions

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