Experiment: 5HMM

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8.5	280	PACT H2: 0.2M Na bromide, 0.1M Bis Tris propane pH 8.5, 20% PEG 3350

Crystal Properties
Matthews coefficient	Solvent content
2.32	46.89

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 46.831	α = 66.88
b = 58.591	β = 79.4
c = 59.729	γ = 73.78

Symmetry
Space Group	P 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	PIXEL	DECTRIS PILATUS 6M		2011-03-01	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.97836	Diamond	I03

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Sym I (Observed)	Rrim I (All)	Rpim I (All)	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	1.5	54.735	93.1	0.083	0.093	0.042	10.5	3.8	83343	83343

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Rpim I (All)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.5	1.58	90.4		0.322	0.322	0.296	1.6	2.2	11812

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	MOLECULAR REPLACEMENT	THROUGHOUT	1EXN	1.5	38.35	79049	4123	92.77	0.1501	0.1477	0.1967	RANDOM	19.387

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]
0.28	0.37	0.58	0.12	-0.21	-0.2

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	33.009
r_dihedral_angle_2_deg	32.03
r_sphericity_bonded	27.767
r_dihedral_angle_4_deg	13.935
r_rigid_bond_restr	11.794
r_dihedral_angle_3_deg	11.609
r_dihedral_angle_1_deg	5.294
r_mcangle_it	3.066
r_mcbond_it	2.778
r_mcbond_other	2.729

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	33.009
r_dihedral_angle_2_deg	32.03
r_sphericity_bonded	27.767
r_dihedral_angle_4_deg	13.935
r_rigid_bond_restr	11.794
r_dihedral_angle_3_deg	11.609
r_dihedral_angle_1_deg	5.294
r_mcangle_it	3.066
r_mcbond_it	2.778
r_mcbond_other	2.729
r_angle_other_deg	1.815
r_angle_refined_deg	1.329
r_chiral_restr	0.079
r_bond_refined_d	0.011
r_gen_planes_refined	0.005
r_gen_planes_other	0.003
r_bond_other_d	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	4349
Nucleic Acid Atoms
Solvent Atoms	598
Heterogen Atoms	16

Software

Software
Software Name	Purpose
SCALA	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction
iMOSFLM	data reduction
PHASER	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.