2O9Z

Crystal Structure of RebH, a FAD-dependent halogenase from Lechevalieria aerocolonigenes, the Apo form

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2AQJ	2AQJ monomer with no ligands

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		277	Protein Solution (18 mg/ml protein, 0.050 M sodium chloride, 0.010 M TRIS pH 8.0) mixed in a 1:1 ratio with the Well Solution (0.9 M K2HPO4, 0.5 M NaH2PO4) Cryoprotected with: well solution supplemented with up to 30% glycerol, vapor diffusion, hanging drop, temperature 277K

Crystal Properties
Matthews coefficient	Solvent content
3.7	66.3

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 114.786	α = 90
b = 114.787	β = 90
c = 230.584	γ = 120

Symmetry
Space Group	P 62

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	Adjustable focusing mirrors in K-B geometry	2006-03-26	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 23-ID-D	0.97919	APS	23-ID-D

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	29.129	100	0.131	24.484	12.8		59677

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	2.59	100		0.432	8.095	10.3	5912

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	2AQJ monomer with no ligands	2.494	29.129	59619	3008	99.921	0.164	0.161	0.208	RANDOM	2.559

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]
0.995	0.498		0.995		-1.493

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.102
r_dihedral_angle_4_deg	18.633
r_dihedral_angle_3_deg	14.825
r_dihedral_angle_1_deg	6.012
r_scangle_it	1.853
r_angle_refined_deg	1.407
r_scbond_it	1.1
r_nbtor_refined	0.312
r_mcangle_it	0.251
r_symmetry_hbond_refined	0.246

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	34.102
r_dihedral_angle_4_deg	18.633
r_dihedral_angle_3_deg	14.825
r_dihedral_angle_1_deg	6.012
r_scangle_it	1.853
r_angle_refined_deg	1.407
r_scbond_it	1.1
r_nbtor_refined	0.312
r_mcangle_it	0.251
r_symmetry_hbond_refined	0.246
r_nbd_refined	0.203
r_mcbond_it	0.195
r_symmetry_vdw_refined	0.153
r_xyhbond_nbd_refined	0.141
r_chiral_restr	0.1
r_bond_refined_d	0.014
r_gen_planes_refined	0.006

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	8437
Nucleic Acid Atoms
Solvent Atoms	455
Heterogen Atoms	10

Software

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

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 R01GM157729.