7LGP

DapE enzyme from Shigella flexneri

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2020-09-16
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.9792
Spacegroup name	H 3 2
Unit cell lengths	180.141, 180.141, 200.091
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.680 - 1.910
R-factor	0.1603
Rwork	0.159
R-free	0.18670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4o23
RMSD bond length	0.010
RMSD bond angle	1.561
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.680	47.680	1.940
High resolution limit [Å]	1.910	5.180	1.910
Rmerge	0.146	0.066	1.267
Rmeas	0.155	0.070	1.415
Rpim	0.053	0.024	0.618
Number of reflections	95874	4997	4613
<I/σ(I)>	7.7		1.03
Completeness [%]	99.8	100	96.6
Redundancy	8.1	8.1	4.9
CC(1/2)	0.997	0.998	0.509

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	289	2.8 M ammonium sulfate, 150 mM Tris buffer pH 8.0, 10 mM sodium potassium tartrate