7O9R

Crystal structure of holo-H44A mutant of Hydroxy ketone aldolase (SwHKA) from Sphingomonas wittichii RW1

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	2019-04-26
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9763
Spacegroup name	H 3
Unit cell lengths	70.881, 70.881, 223.180
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	59.190 - 1.850
Rwork	0.158
R-free	0.19590
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6r62
RMSD bond length	0.008
RMSD bond angle	1.443
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]	59.190	59.190	1.890
High resolution limit [Å]	1.850	9.060	1.850
Rmerge	0.153	0.059	1.537
Rmeas	0.180	0.069	1.801
Rpim	0.094	0.035	0.916
Number of reflections	33572	272	2159
<I/σ(I)>	4.6
Completeness [%]	94.0
Redundancy	3.8	4.6	3.7
CC(1/2)	0.996	0.998	0.602

Crystallization Conditions

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