Experiment: 2R59

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1H19

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	LIQUID DIFFUSION		298	Co-crystallized with LTA4H by liquid-liquid diffusion in melting-point capillaries. A Tris-buffered (10 mM, pH 7.5) solution of protein and inhibitor in approximately equimolar concentrations (~70 microM) was layered on the precipitate solution containing 28% (weight/volume) polyethylene glycol (Mw 8000), 50 mM Na acetate, 100 mM imidazole, pH 6.8, and 5 mM YbCl3, LIQUID DIFFUSION, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
2.42	49.08

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 78.21	α = 90
b = 87.23	β = 90
c = 99.23	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 225 mm CCD		2005-10-16	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	MAX II BEAMLINE I711	0.97	MAX II	I711

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge I (Observed)	R Sym 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	1.89	65.515	97.5	0.078	0.078	6.2	5.7	53141	53141	1

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.89	2	94.9		0.26	0.26	2.7	5.7	7434

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		THROUGHOUT	pdb entry1H19	1.89	14.85	53091	53091	1763	97.17	0.176	0.176	0.175	0.227	RANDOM	28.108

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]
0.11			-2.22		2.11

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.46
r_dihedral_angle_4_deg	18.82
r_dihedral_angle_3_deg	14.246
r_dihedral_angle_1_deg	6.086
r_scangle_it	4.505
r_scbond_it	3.007
r_mcangle_it	1.863
r_angle_refined_deg	1.717
r_mcbond_it	1.24
r_nbtor_refined	0.314

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	36.46
r_dihedral_angle_4_deg	18.82
r_dihedral_angle_3_deg	14.246
r_dihedral_angle_1_deg	6.086
r_scangle_it	4.505
r_scbond_it	3.007
r_mcangle_it	1.863
r_angle_refined_deg	1.717
r_mcbond_it	1.24
r_nbtor_refined	0.314
r_symmetry_vdw_refined	0.269
r_nbd_refined	0.212
r_xyhbond_nbd_refined	0.156
r_metal_ion_refined	0.141
r_symmetry_hbond_refined	0.138
r_chiral_restr	0.126
r_bond_refined_d	0.019
r_gen_planes_refined	0.008

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	4877
Nucleic Acid Atoms
Solvent Atoms	399
Heterogen Atoms	37

Software

Software
Software Name	Purpose
SCALA	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction
MAR345dtb	data collection
XSCALE	data scaling
XFIT	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.