3RRP

Crystal structure of fumarate hydratase Fum from Mycobacterium abscessus with malate bound

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7	289	MyabA.01507.a.A1 PW30392 at 29.54 mg/mL against Wizard III/IV screen condition G8, 2.1 M DL Malic acid, pH 7.0 with 25% ethylene glycol as cryo-protectant, crystal tracking ID 220029g8, VAPOR DIFFUSION, SITTING DROP, temperature 289K

Crystal Properties
Matthews coefficient	Solvent content
2.23	44.85

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 97.8	α = 90
b = 156.92	β = 90
c = 57.76	γ = 90

Symmetry
Space Group	P 21 21 2

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	CCD	ADSC QUANTUM 315r		2011-03-26	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 5.0.1	0.97740	ALS	5.0.1

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	2.3	50	97.4	0.147	11.37	5.5	40352	39296		-3	24.91

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)
	2.3	2.36	93.1		0.527	3.19	4.8	2719

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB ENTRY 3RD8	2.3	50	39144	1950	97.01	0.1624	0.1601	0.207	RANDOM	17.2985

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]
-1.11			-0.94		2.04

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.474
r_dihedral_angle_4_deg	18.183
r_dihedral_angle_3_deg	13.514
r_dihedral_angle_1_deg	5.557
r_scangle_it	2.744
r_scbond_it	1.707
r_angle_refined_deg	1.38
r_mcangle_it	0.835
r_mcbond_it	0.471
r_chiral_restr	0.09

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.474
r_dihedral_angle_4_deg	18.183
r_dihedral_angle_3_deg	13.514
r_dihedral_angle_1_deg	5.557
r_scangle_it	2.744
r_scbond_it	1.707
r_angle_refined_deg	1.38
r_mcangle_it	0.835
r_mcbond_it	0.471
r_chiral_restr	0.09
r_bond_refined_d	0.013
r_gen_planes_refined	0.007

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	6761
Nucleic Acid Atoms
Solvent Atoms	538
Heterogen Atoms	30

Software

Software
Software Name	Purpose
XSCALE	data scaling
PHASER	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
XDS	data reduction

RCSB PDB Core Operations are funded by the National Science Foundation (DBI-1832184), 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.