Experiment: 5ILE

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	2MBW

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	BATCH MODE	9	298	100mM Tris-HCl pH 9.0, 1mM EDTA, 2.3M Ammonium sulfate

Crystal Properties
Matthews coefficient	Solvent content
3.12	60.54

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 90.794	α = 90
b = 90.794	β = 90
c = 45.317	γ = 120

Symmetry
Space Group	P 6

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 200K	mirrors	2014-02-20	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	RIGAKU MICROMAX-007 HF	1.54178

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (Observed)	R Merge 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	1.77	50	99.9	0.07	0.074	0.025	10.1	8.6		20927

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	1.77	1.8	98.9		0.479		5.1

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 (Depositor)	R-Work (DCC)	R-Free (Depositor)	R-Free (DCC)	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	2MBW	1.77	39.26	19813	1067	99.64	0.1539	0.1526	0.17	0.179	0.18	RANDOM	21.593

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]
0.07	0.03		0.07		-0.21

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.803
r_dihedral_angle_4_deg	21.318
r_sphericity_bonded	15.128
r_dihedral_angle_3_deg	14.723
r_rigid_bond_restr	9.171
r_dihedral_angle_1_deg	5.312
r_mcangle_it	2.494
r_angle_refined_deg	2.196
r_mcbond_other	1.886
r_mcbond_it	1.884

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	35.803
r_dihedral_angle_4_deg	21.318
r_sphericity_bonded	15.128
r_dihedral_angle_3_deg	14.723
r_rigid_bond_restr	9.171
r_dihedral_angle_1_deg	5.312
r_mcangle_it	2.494
r_angle_refined_deg	2.196
r_mcbond_other	1.886
r_mcbond_it	1.884
r_angle_other_deg	1.231
r_chiral_restr	0.202
r_bond_refined_d	0.025
r_gen_planes_refined	0.015
r_gen_planes_other	0.006
r_bond_other_d	0.003

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1220
Nucleic Acid Atoms
Solvent Atoms	184
Heterogen Atoms	80

Software

Software
Software Name	Purpose
HKL-3000	phasing
PHASER	phasing
REFMAC	refinement
PDB_EXTRACT	data extraction
HKL-3000	data collection
HKL-3000	data reduction
Aimless	data scaling

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 R01GM157729.