2IRM

Crystal structure of mitogen-activated protein kinase kinase kinase 7 interacting protein 1 from Anopheles gambiae

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7.5	293	25% PEG 3350, 0.2M Lithium Sulfate, 0.1M Hepes, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
3.76	67.26

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 121.773	α = 90
b = 73.773	β = 116.96
c = 74.509	γ = 90

Symmetry
Space Group	C 1 2 1

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 315		2006-10-05	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X29A	0.9795	NSLS	X29A

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	2.8	50	55	0.047	0.037	13.4	1.8	27302	14971	1	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	2.8	2.9	60		0.23	0.189	2.4	1.6	1919

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (I)	Cut-off Sigma (F)	Number Reflections (All)	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	PDB ENTRY 2j4o, modified	3	20	1	1	27302	10523	550	93.25	0.22117	0.21821	0.27736	RANDOM	49.178

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]
-1.48		-3.68	4.16		-6.02

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.855
r_dihedral_angle_3_deg	21.756
r_dihedral_angle_4_deg	18.879
r_dihedral_angle_1_deg	6.954
r_angle_refined_deg	1.341
r_scangle_it	1.284
r_scbond_it	0.75
r_mcangle_it	0.618
r_mcbond_it	0.341
r_nbtor_refined	0.306

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	38.855
r_dihedral_angle_3_deg	21.756
r_dihedral_angle_4_deg	18.879
r_dihedral_angle_1_deg	6.954
r_angle_refined_deg	1.341
r_scangle_it	1.284
r_scbond_it	0.75
r_mcangle_it	0.618
r_mcbond_it	0.341
r_nbtor_refined	0.306
r_symmetry_vdw_refined	0.237
r_nbd_refined	0.229
r_xyhbond_nbd_refined	0.137
r_symmetry_hbond_refined	0.12
r_chiral_restr	0.091
r_bond_refined_d	0.009
r_gen_planes_refined	0.003

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2612
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms

Software

Software
Software Name	Purpose
REFMAC	refinement
CBASS	data collection
HKL-2000	data reduction
HKL-2000	data scaling
AMoRE	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.