6HM9

Crystal structure of a BA3943 mutant,a CE4 family pseudoenzyme with restored enzymatic activity.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.978570
Spacegroup name	P 21 21 21
Unit cell lengths	56.950, 59.030, 78.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.179 - 1.713
R-factor	0.1684
Rwork	0.167
R-free	0.19520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	BC1960
RMSD bond length	0.006
RMSD bond angle	0.784
Data reduction software	XDS
Data scaling software	Aimless (0.5.17)
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.179	1.760
High resolution limit [Å]	1.713	1.710
Rmerge		0.047
Rmeas	0.071
Rpim	0.020	0.014
Number of reflections	54811	2064
<I/σ(I)>	22.36
Completeness [%]	99.7	99.8
Redundancy	12.755
CC(1/2)		0.999

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	298	Ammonium Sulphate 2.8 M, Acetate Buffer PH=5,