6HQ3

Structure of EAL Enzyme Bd1971 - halfsite-occupied form

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-01-22
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1
Spacegroup name	C 1 2 1
Unit cell lengths	94.580, 120.750, 56.300
Unit cell angles	90.00, 116.80, 90.00

Refinement procedure

Resolution	36.330 - 2.790
R-factor	0.2143
Rwork	0.212
R-free	0.25940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	full length protein
RMSD bond length	0.010
RMSD bond angle	1.586
Data reduction software	XDS
Data scaling software	Aimless (0.3.11)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0151)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	36.330	36.330	2.860
High resolution limit [Å]	2.790	12.480	2.790
Rmerge	0.087	0.036	0.901
Rmeas	0.105	0.044	1.131
Rpim	0.058	0.025	0.674
Total number of observations	44245
Number of reflections	13884	159	1031
<I/σ(I)>	8.3
Completeness [%]	98.5	94.2	99.3
Redundancy	3.2	3.1	2.7
CC(1/2)	0.996	0.998	0.518

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.9	291	0.2M K Nitrate pH 6.9 2.5mM cAMP 20% w/v PEG 3350