Experiment: 3LW9

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8	296	For crystallization, InvA (356-525) was concentrated to 25mg/ml in a buffer containing 25mM Tris pH 8.0, 200mM NaCl, 2mM DTT. Crystals were grown by vapor diffusion using hanging drops formed from mixing a 1:1 volume ratio of InvA (356-525) protein with an equilibration buffer consisting of 1.6M Ammonium sulfate, 0.1M MES pH 7.0, 8% Dioxane at 230C. , VAPOR DIFFUSION, HANGING DROP, temperature 296K

Crystal Properties
Matthews coefficient	Solvent content
2.88	57.24

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 83.682	α = 90
b = 83.682	β = 90
c = 130.389	γ = 90

Symmetry
Space Group	I 4

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	113				2009-03-26	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X29A	0.979	NSLS	X29A

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	1.85	50	99.8	0.065	13.3	7.6		75386

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	1.85	1.92	100		0.936		7.6	7608

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	SAD	THROUGHOUT	1.85	19.29	36968	1863	100	0.211	0.21	0.238	RANDOM	29.416

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]
0.02			0.02		-0.05

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.194
r_dihedral_angle_4_deg	19.633
r_dihedral_angle_3_deg	15.89
r_dihedral_angle_1_deg	5.477
r_scangle_it	4.317
r_scbond_it	2.915
r_mcangle_it	1.525
r_angle_refined_deg	1.519
r_angle_other_deg	0.937
r_mcbond_it	0.823

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	37.194
r_dihedral_angle_4_deg	19.633
r_dihedral_angle_3_deg	15.89
r_dihedral_angle_1_deg	5.477
r_scangle_it	4.317
r_scbond_it	2.915
r_mcangle_it	1.525
r_angle_refined_deg	1.519
r_angle_other_deg	0.937
r_mcbond_it	0.823
r_mcbond_other	0.244
r_chiral_restr	0.093
r_bond_refined_d	0.016
r_gen_planes_refined	0.007
r_bond_other_d	0.006
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2745
Nucleic Acid Atoms
Solvent Atoms	171
Heterogen Atoms

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction
SHELX	phasing
PHENIX	phasing
ARP	model building

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.