8XBR

Crystal structure of activity improved formolase variant K3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL17UM
Synchrotron site	SSRF
Beamline	BL17UM
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.987
Spacegroup name	I 2 2 2
Unit cell lengths	98.165, 99.190, 110.544
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.080 - 1.920
R-factor	0.1505
Rwork	0.149
R-free	0.17780
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.455
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.990
High resolution limit [Å]	1.920	4.140	1.920
Rmerge	0.151	0.058	0.913
Rmeas	0.158	0.060	0.970
Rpim	0.043	0.016	0.318
Total number of observations	537753
Number of reflections	41453	4353	4013
<I/σ(I)>	3.7
Completeness [%]	99.7	100	97.4
Redundancy	13	14.3	8.3
CC(1/2)	0.990	0.990	0.750

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.1 M Na/K phosphate pH 6.2, 0.2 M NaCl , 36% (v/v) PEG-400