6R62

Crystal structure of a class II pyruvate aldolase from Sphingomonas wittichii RW1 in complex with hydroxypyruvate

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
Wavelength(s)	0.9762
Spacegroup name	P 42 3 2
Unit cell lengths	116.569, 116.569, 116.569
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	67.301 - 1.550
R-factor	0.165
Rwork	0.164
R-free	0.18550
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.836
Data reduction software	XDS
Data scaling software	Aimless (0.7.3)
Phasing software	MOLREP
Refinement software	PHENIX

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	116.570	116.570	1.580
High resolution limit [Å]	1.550	8.490	1.550
Rmerge	0.122	0.068	1.511
Rmeas	0.124	0.069	1.531
Rpim	0.021	0.012	0.247
Number of reflections	39857	321	1956
<I/σ(I)>	17
Completeness [%]	100.0	99.8	100
Redundancy	36.4	30	38.5
CC(1/2)	0.999	0.997	0.908

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277.15	Sodium Citrate, Hepes