1M45

CRYSTAL STRUCTURE OF MLC1P BOUND TO IQ2 OF MYO2P, A CLASS V MYOSIN

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP		293	PEG 3350, sodium chloride, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
1.81	32.13

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 43.594	α = 90
b = 56.455	β = 90
c = 56.928	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	ADSC QUANTUM 4		2000-06-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 14-BM-D	1.0	APS	14-BM-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	1.64	25.4	97.1	0.036	25.6	10.3	17258	17258

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)
	1.64	1.71	86		0.2	6.1

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT, Structure of MLC1P bound to IQ 2 AND 3 (SOLVED BY MAD METHOD)	THROUGHOUT	1.65	25	16255	16255	869	98	0.19284	0.19084	0.22788	RANDOM	24.235

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]
0.55			0.12		-0.67

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	11.58
r_scangle_it	4.751
r_dihedral_angle_1_deg	3.089
r_scbond_it	2.864
r_mcangle_it	1.816
r_angle_refined_deg	1.365
r_mcbond_it	1.009
r_nbd_refined	0.22
r_symmetry_vdw_refined	0.208
r_xyhbond_nbd_refined	0.159

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_3_deg	11.58
r_scangle_it	4.751
r_dihedral_angle_1_deg	3.089
r_scbond_it	2.864
r_mcangle_it	1.816
r_angle_refined_deg	1.365
r_mcbond_it	1.009
r_nbd_refined	0.22
r_symmetry_vdw_refined	0.208
r_xyhbond_nbd_refined	0.159
r_symmetry_hbond_refined	0.15
r_chiral_restr	0.097
r_bond_refined_d	0.013
r_gen_planes_refined	0.007

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1379
Nucleic Acid Atoms
Solvent Atoms	252
Heterogen Atoms

Software

Software
Software Name	Purpose
HKL-2000	data collection
SCALEPACK	data scaling
AMoRE	phasing
REFMAC	refinement
HKL-2000	data reduction

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.