8QPS

Deoxyribose-5-phosphate aldolase (DERA) from Geobacillus sp.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I24
Synchrotron site	Diamond
Beamline	I24
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.9688
Spacegroup name	P 31
Unit cell lengths	57.230, 57.230, 97.030
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	34.670 - 1.640
R-factor	0.1937
Rwork	0.192
R-free	0.23650
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.870
Data reduction software	xia2 (0.5.898-g5f4e2fb3-dials-1.14)
Data scaling software	XSCALE (Mar 15, 2019)
Phasing software	PHASER (2.8.1)
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.680	1.700
High resolution limit [Å]	1.640	1.640
Rmerge	0.057	0.684
Rmeas	0.072	0.854
Rpim	0.043	0.496
Number of reflections	42879	4272
<I/σ(I)>	10.1	1.3
Completeness [%]	98.4	98.3
Redundancy	2.56	2.58
CC(1/2)	0.993	0.503

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	293	28% PEG 4000, 0.1 M Tris buffer