2QKH

Crystal structure of the extracellular domain of human GIP receptor in complex with the hormone GIP

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.2	288	100 mM HEPES, 1 M potassium-sodium tartrate, 9% Methyl-beta-cyclodextrin, pH 7.2, VAPOR DIFFUSION, HANGING DROP, temperature 288K

Crystal Properties
Matthews coefficient	Solvent content
3.01	59.2

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 84.007	α = 90
b = 84.007	β = 90
c = 180.947	γ = 120

Symmetry
Space Group	H 3 2

Diffraction

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	93	IMAGE PLATE	RIGAKU RAXIS IV	mirrors	2005-08-28	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007	1.5418

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	1.9	50	99.8	0.098	12.3	50.1	19684	19647	1	3	32.9

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)
	1.9	1.97	100		0.538	8.2	48.9	1942

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	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	SAD	THROUGHOUT	1.9	42	19684	18643	1004	99.81	0.18329	0.167	0.166	0.183	RANDOM	38.771

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]
1.07	0.54		1.07		-1.61

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	28.158
r_dihedral_angle_4_deg	15.139
r_dihedral_angle_3_deg	11.101
r_dihedral_angle_1_deg	5.113
r_scangle_it	2.634
r_mcangle_it	2.53
r_scbond_it	1.746
r_mcbond_it	1.71
r_angle_refined_deg	1.175
r_symmetry_vdw_refined	0.422

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	28.158
r_dihedral_angle_4_deg	15.139
r_dihedral_angle_3_deg	11.101
r_dihedral_angle_1_deg	5.113
r_scangle_it	2.634
r_mcangle_it	2.53
r_scbond_it	1.746
r_mcbond_it	1.71
r_angle_refined_deg	1.175
r_symmetry_vdw_refined	0.422
r_nbtor_refined	0.32
r_symmetry_hbond_refined	0.316
r_nbd_refined	0.218
r_xyhbond_nbd_refined	0.202
r_chiral_restr	0.08
r_bond_refined_d	0.01
r_gen_planes_refined	0.005

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1028
Nucleic Acid Atoms
Solvent Atoms	138
Heterogen Atoms	84

Software

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

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.