7Z32

Escherichia coli periplasmic phytase AppA D304A mutant, phosphohistidine intermediate

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	2016-05-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	0.9763
Spacegroup name	P 1 21 1
Unit cell lengths	63.750, 47.960, 65.970
Unit cell angles	90.00, 101.08, 90.00

Refinement procedure

Resolution	38.540 - 1.850
R-factor	0.1662
Rwork	0.163
R-free	0.22440
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1dkl
RMSD bond length	0.007
RMSD bond angle	0.865
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]	38.540	1.916
High resolution limit [Å]	1.850	1.850
Rpim	0.088	0.407
Number of reflections	32709	3234
<I/σ(I)>	10.04	2.12
Completeness [%]	97.1
Redundancy	3.2
CC(1/2)	0.996	0.590

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.