3OCF

Crystal structure of fumarate lyase:delta crystallin from Brucella melitensis in native form

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	86.6 mg/mL of BrabA.00047.a.A5 PS00511 full lenght tag against JCSG+ condition A9, 0.2 M ammonium chloride, 20% PEG 3350 with 20% ethylene glycol as cryo-protectant, crystal tracking ID 215952a9, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K

Crystal Properties
Matthews coefficient	Solvent content
1.9	35.37

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 86.23	α = 90
b = 86.46	β = 91.91
c = 105.16	γ = 90

Symmetry
Space Group	P 1 21 1

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		2010-07-02	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ALS BEAMLINE 5.0.2	1.0	ALS	5.0.2

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	2.1	50	99.5	0.086	12.65	3.6	90194	89781		-3	30.177

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)
	2.1	2.15	98.3		0.528	2

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 3OCE	2.1	50	89651	4501	99.41	0.174	0.1712	0.2273	RANDOM	32.2479

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]
-1.45		-0.49	1.18		0.23

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.105
r_dihedral_angle_4_deg	16.171
r_dihedral_angle_3_deg	14.183
r_dihedral_angle_1_deg	5.46
r_scangle_it	3.631
r_scbond_it	2.262
r_angle_refined_deg	1.464
r_mcangle_it	1.259
r_mcbond_it	0.711
r_chiral_restr	0.094

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.105
r_dihedral_angle_4_deg	16.171
r_dihedral_angle_3_deg	14.183
r_dihedral_angle_1_deg	5.46
r_scangle_it	3.631
r_scbond_it	2.262
r_angle_refined_deg	1.464
r_mcangle_it	1.259
r_mcbond_it	0.711
r_chiral_restr	0.094
r_bond_refined_d	0.016
r_gen_planes_refined	0.007

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	12854
Nucleic Acid Atoms
Solvent Atoms	633
Heterogen Atoms	24

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.