7OBU

Crystal structure of holo-F210W mutant of Hydroxy ketone aldolase (SwHKA) from Sphingomonas wittichii RW1, with the active site in the resting and the active state

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	2019-06-20
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9763
Spacegroup name	H 3
Unit cell lengths	71.094, 71.094, 222.394
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.550 - 1.200
R-factor	0.1305
Rwork	0.129
R-free	0.15710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6r62
RMSD bond length	0.008
RMSD bond angle	1.110
Data reduction software	XDS
Data scaling software	BIOMOL
Phasing software	MOLREP
Refinement software	PHENIX (1.19.1_4122)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	59.340	59.340	1.220
High resolution limit [Å]	1.200	6.570	1.200
Rmerge	0.151	0.082	1.903
Rmeas	0.160	0.087	2.026
Rpim	0.052	0.027	0.678
Number of reflections	131067	796	6497
<I/σ(I)>	9.3
Completeness [%]	99.9	99.7	100
Redundancy	9.3	10.2	8.6
CC(1/2)	0.998	0.996	0.542

Crystallization Conditions

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