2FWM

Crystal Structure of E. coli EntA, a 2,3-dihydrodihydroxy benzoate dehydrogenase

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		5	277	2% PEG4000, 2% ethylene glycol, 300 mM AmSO4, 50 mM NaSuccinate, VAPOR DIFFUSION, HANGING DROP, temperature 277K, pH 5.00

Crystal Properties
Matthews coefficient	Solvent content
2.02	39.2

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 58.585	α = 90
b = 66.643	β = 90
c = 109.732	γ = 90

Symmetry
Space Group	I 2 2 2

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	113	CCD	ADSC QUANTUM 4		2005-08-02	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	CHESS BEAMLINE F2		CHESS	F2

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	Net I Over Average Sigma (I)	Redundancy	Number Reflections (All)	Number Reflections (Observed)	Observed Criterion Sigma (F)	Observed Criterion Sigma (I)	B (Isotropic) From Wilson Plot
1	2	50	95.4	0.059		4.3		14485

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2	2.07	70		0.298		3

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MAD	THROUGHOUT	2	40	14902	14333	706	96.2	0.186	0.214	RANDOM	21.48

Temperature Factor Modeling
Anisotropic B[1][1]	Anisotropic B[1][2]	Anisotropic B[1][3]	Anisotropic B[2][2]	Anisotropic B[2][3]	Anisotropic B[3][3]
0.9			-0.1		-0.81

RMS Deviations
Key	Refinement Restraint Deviation
r_angle_refined_deg	2129
r_mcangle_it	1648
r_bond_refined_d	1569
r_gen_planes_refined	1191
r_nbtor_refined	1087
r_mcbond_it	1072
r_nbd_refined	709
r_scbond_it	560
r_scangle_it	481
r_chiral_restr	251

RMS Deviations
Key	Refinement Restraint Deviation
r_angle_refined_deg	2129
r_mcangle_it	1648
r_bond_refined_d	1569
r_gen_planes_refined	1191
r_nbtor_refined	1087
r_mcbond_it	1072
r_nbd_refined	709
r_scbond_it	560
r_scangle_it	481
r_chiral_restr	251
r_dihedral_angle_3_deg	241
r_dihedral_angle_1_deg	210
r_xyhbond_nbd_refined	115
r_dihedral_angle_2_deg	66
r_symmetry_vdw_refined	58
r_symmetry_hbond_refined	15
r_dihedral_angle_4_deg	9

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1542
Nucleic Acid Atoms
Solvent Atoms	109
Heterogen Atoms

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
SnB	phasing
RESOLVE	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
HKL-2000	data reduction
HKL-2000	data scaling

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM133198.