Experiment: 5HML

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	8	280	Bis-Tris propane, PEG 3350, MgCl2, NaI

Crystal Properties
Matthews coefficient	Solvent content
2.33	47.15

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 47.38	α = 66.53
b = 58.38	β = 79.48
c = 59.72	γ = 73.71

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		2010-10-10	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	DIAMOND BEAMLINE I03	0.9795	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	1.482	54.602	93.7	0.057	0.069	0.039	11.4	3	87441	87441

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	1.482	1.56	92.6		0.491	0.491	0.341	1.3	3	12624

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	1UT5	1.482	54.6	83074	4367	93.72	0.1433	0.1406	0.1958	RANDOM	19.889

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]
-0.04	0.15	-0.25	0.15	-0.02	-0.08

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	36.872
r_dihedral_angle_2_deg	32.477
r_dihedral_angle_4_deg	15.702
r_sphericity_bonded	15.263
r_dihedral_angle_3_deg	11.796
r_dihedral_angle_1_deg	5.014
r_mcangle_it	4.333
r_mcbond_it	3.928
r_mcbond_other	3.921
r_rigid_bond_restr	2.194

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	36.872
r_dihedral_angle_2_deg	32.477
r_dihedral_angle_4_deg	15.702
r_sphericity_bonded	15.263
r_dihedral_angle_3_deg	11.796
r_dihedral_angle_1_deg	5.014
r_mcangle_it	4.333
r_mcbond_it	3.928
r_mcbond_other	3.921
r_rigid_bond_restr	2.194
r_angle_refined_deg	1.324
r_angle_other_deg	1.007
r_chiral_restr	0.078
r_bond_refined_d	0.01
r_gen_planes_refined	0.006
r_bond_other_d	0.002
r_gen_planes_other	0.002

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	4380
Nucleic Acid Atoms
Solvent Atoms	559
Heterogen Atoms	46

Software

Software
Software Name	Purpose
REFMAC	refinement
SCALA	data scaling
PDB_EXTRACT	data extraction
MOSFLM	data reduction
PHASER	phasing

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), 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.