3R7K

Crystal structure of a probable acyl CoA dehydrogenase from Mycobacterium abscessus ATCC 19977 / DSM 44196

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7	290	Internal tracking number 220102B12 JCSG screen condition B12: 20% PEG3350, 0.2 M potassium citrate. MyabA.00247.g.A1 PS 00948 at 39.2 mg/ml, pH 7.0, vapor diffusion, sitting drop, temperature 290K

Crystal Properties
Matthews coefficient	Solvent content
2.57	52.25

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 85.25	α = 90
b = 121.12	β = 90
c = 172.09	γ = 90

Symmetry
Space Group	P 21 21 21

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	MARMOSAIC 300 mm CCD		2011-03-07	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 21-ID-G	0.97856	APS	21-ID-G

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	2.5	49.52	99.9	0.084	10.96	5.2	62386	62349		-3	60.585

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	2.5	2.56	100		0.644	2.3	5.6	4550

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	3oib	2.5	49.52	62386	62184	4843	99.67	0.212	0.212	0.208	0.259	RANDOM	59.284

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]
0.33			-0.91		0.57

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.269
r_dihedral_angle_4_deg	18.589
r_dihedral_angle_3_deg	15.962
r_dihedral_angle_1_deg	6.111
r_scangle_it	2.904
r_scbond_it	1.806
r_angle_refined_deg	1.588
r_mcangle_it	1.132
r_angle_other_deg	1.004
r_mcbond_it	0.627

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.269
r_dihedral_angle_4_deg	18.589
r_dihedral_angle_3_deg	15.962
r_dihedral_angle_1_deg	6.111
r_scangle_it	2.904
r_scbond_it	1.806
r_angle_refined_deg	1.588
r_mcangle_it	1.132
r_angle_other_deg	1.004
r_mcbond_it	0.627
r_mcbond_other	0.155
r_chiral_restr	0.09
r_bond_refined_d	0.016
r_gen_planes_refined	0.006
r_bond_other_d	0.001
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	11024
Nucleic Acid Atoms
Solvent Atoms	52
Heterogen Atoms	218

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.