7O5R

Crystal structure of holo-SwHPA-Mn (hydroxyketoacid aldolase) from Sphingomonas wittichii RW1

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	2018-12-10
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9763
Spacegroup name	H 3
Unit cell lengths	71.540, 71.540, 225.394
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	75.131 - 1.650
Rwork	0.160
R-free	0.19310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	apo-SwHKA
RMSD bond length	0.013
RMSD bond angle	1.869
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0352)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	75.131	75.130	1.680
High resolution limit [Å]	1.650	9.040	1.650
Rmerge	0.150	0.059	0.997
Rmeas	0.184	0.071	1.222
Rpim	0.106	0.039	0.690
Number of reflections	51766	322	2600
<I/σ(I)>	9.1
Completeness [%]	99.9	99.2	100
Redundancy	5.9	6.2	6
CC(1/2)	0.990	0.996	0.325

Crystallization Conditions

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