8BOU

Crystal structure of Blautia producta GH94

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-03
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.9763
Spacegroup name	P 21 21 21
Unit cell lengths	98.460, 135.290, 166.990
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	52.560 - 2.320
R-factor	0.1798
Rwork	0.178
R-free	0.22240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2cqt
RMSD bond length	0.002
RMSD bond angle	0.548
Data reduction software	DIALS
Data scaling software	xia2
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	52.560	2.403
High resolution limit [Å]	2.320	2.320
Rmerge	0.151	1.699
Rpim	0.046	0.493
Number of reflections	97018	9562
<I/σ(I)>	10.92	0.8
Completeness [%]	100.0	99.92
Redundancy	11.7	12.7
CC(1/2)	0.998	0.602

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.1 M carboxylic acids, 0.1 M Imidazole MES buffer pH 6.5, 60% precipitant mix 3 (40% v/v Glycerol, 20% w/v PEG 4000) [Morpheus G3, Molecular Dimensions]