7TM9

Crystal structure of Bacterial alkaline phosphatase from Klebsiella pneumoniae

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 19-ID
Synchrotron site	NSLS-II
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-12-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9840
Spacegroup name	P 1 21 1
Unit cell lengths	71.950, 240.600, 101.479
Unit cell angles	90.00, 105.13, 90.00

Refinement procedure

Resolution	46.090 - 1.950
R-factor	0.1741
Rwork	0.172
R-free	0.21110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1ed8
Data reduction software	MOSFLM
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	49.660	49.660	1.980
High resolution limit [Å]	1.950	10.680	1.950
Rmerge	0.118	0.057	0.333
Total number of observations		5619	37387
Number of reflections	449685	1502	11735
<I/σ(I)>	5.8	7.3	3
Completeness [%]	97.8	99	98.7
Redundancy	3.3	3.7	3.2
CC(1/2)	0.977	0.915	0.830

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	291	Morpheus A9: 12% v/v PEG 500 MME: 6% (w/v) PEG 20000, 0.1 M Tris (base): BICINE, 0.03 M Magnesium chloride hexahydrate and 0.03 M Calcium chloride dihydrate), KlpnC.00059.a.B2.PS38688 at 27.45 mg/mL, Tray: plate 12317 well A9 drop 1, Puck: PSL0501, Cryo: DIRECT