3RFQ

Crystal structure of Pterin-4-alpha-carbinolamine dehydratase MoaB2 from Mycobacterium marinum

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	MymaA.00778.a.A1 PS00869 at 45.9 mg/mL against PACT screen condition G10 20 mM Na/K phosphate, 0.1 M BisTris Propane pH 7.5, 20% PEG 3350 with 25% ethylene glycol as cryo-protection reagent, crsytal tracking ID 219070g10, VAPOR DIFFUSION, SITTING DROP, temperature 289K

Crystal Properties
Matthews coefficient	Solvent content
2.85	56.83

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 125.64	α = 90
b = 137.64	β = 90
c = 73.96	γ = 90

Symmetry
Space Group	C 2 2 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	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	0.97946	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	2.25	50	97.5	0.129	10.14	6	30064	30064		-3	30.055

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	2.25	2.31	82.7		0.41	3.83	5.2	1858

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	3oi9	2.25	50	29942	1502	97.14	0.1745	0.1727	0.2078	RANDOM	25.7658

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]
-2.05			1.36		0.69

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.921
r_dihedral_angle_4_deg	19.151
r_dihedral_angle_3_deg	12.509
r_dihedral_angle_1_deg	5.104
r_scangle_it	3.108
r_scbond_it	1.913
r_angle_refined_deg	1.42
r_mcangle_it	1.18
r_mcbond_it	0.659
r_chiral_restr	0.093

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	40.921
r_dihedral_angle_4_deg	19.151
r_dihedral_angle_3_deg	12.509
r_dihedral_angle_1_deg	5.104
r_scangle_it	3.108
r_scbond_it	1.913
r_angle_refined_deg	1.42
r_mcangle_it	1.18
r_mcbond_it	0.659
r_chiral_restr	0.093
r_bond_refined_d	0.014
r_gen_planes_refined	0.006

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3277
Nucleic Acid Atoms
Solvent Atoms	287
Heterogen Atoms	21

Software

Software
Software Name	Purpose
XSCALE	data scaling
PHASER	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
BOS	data collection
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.