7Z3V

Escherichia coli periplasmic phytase AppA D304E mutant, complex with myo-inositol hexakissulfate

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	2017-07-26
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9762
Spacegroup name	P 1 21 1
Unit cell lengths	63.712, 44.350, 66.559
Unit cell angles	90.00, 101.27, 90.00

Refinement procedure

Resolution	65.280 - 2.600
R-factor	0.199
Rwork	0.195
R-free	0.27080
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dkl
RMSD bond length	0.008
RMSD bond angle	1.078
Data reduction software	xia2
Data scaling software	pointless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	65.280	2.693
High resolution limit [Å]	2.600	2.600
Rpim	0.172	0.704
Number of reflections	11458	1117
<I/σ(I)>	6.04	3.51
Completeness [%]	99.8	99.46
Redundancy	6.6	6.7
CC(1/2)	0.958	0.511

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	100 mM MES pH 6.5, 18 % w/v PEG 8000, 200 mM calcium acetate. Soaked in 20 % w/v PEG 3350, 9 mM IHS in 0.6 M glycine pH 3.0, 20 % glycerol.