8XBO

Crystal structure of activity improved formolase variant K6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL18U1
Synchrotron site	SSRF
Beamline	BL18U1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-12-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.987
Spacegroup name	I 2 2 2
Unit cell lengths	97.899, 99.210, 111.214
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.600 - 2.530
R-factor	0.19
Rwork	0.187
R-free	0.24440
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	0.816
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	2.610
High resolution limit [Å]	2.520	5.430	2.520
Rmerge	0.215	0.112	0.558
Rmeas	0.221	0.115	0.595
Rpim	0.050	0.025	0.194
Total number of observations	296739
Number of reflections	18109	1969	1582
<I/σ(I)>	2.5
Completeness [%]	97.8	99.9	86.3
Redundancy	16.4	20.6	6.9
CC(1/2)	0.997	0.998	0.842

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