6HPA

Crystal structure of a BA3943 mutant,a CE4 family pseudoenzyme

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALBA BEAMLINE XALOC
Synchrotron site	ALBA
Beamline	XALOC
Temperature [K]	124
Detector technology	PIXEL
Collection date	2016-03-17
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.072710
Spacegroup name	P 21 21 21
Unit cell lengths	57.210, 58.816, 78.883
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.441 - 1.554
R-factor	0.1662
Rwork	0.165
R-free	0.19950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	BC1960
RMSD bond length	0.005
RMSD bond angle	0.779
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX ((1.11.1_2575: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	78.883	1.559
High resolution limit [Å]	1.554	1.554
Rmerge	0.108
Rmeas	0.114
Rpim	0.032
Number of reflections	38119	4864
<I/σ(I)>	8	0.6
Completeness [%]	97.6
Redundancy	12.538
CC(1/2)	0.997	0.798

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	298	Ammonium Sulphate 2.8 M Tris Buffer PH=8