Experiment: 4HJB

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	4.6	298	Precipitant solution contained 0.2 M NaCl, 0.1 M NaOAc, 30% w/v MPD, combined 1+1 uL with peptide stock at 10 mg/mL, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K

Crystal Properties
Matthews coefficient	Solvent content
1.73	28.81

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 34.19	α = 90
b = 46.29	β = 91.27
c = 34.88	γ = 90

Symmetry
Space Group	P 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	MARMOSAIC 225 mm CCD		2012-04-27	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 21-ID-F	0.97872	APS	21-ID-F

Data Collection

Overall
ID #	Resolution (High)	Resolution (Low)	Percent Possible (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	1.25	46.3	89.1	0.05	28.84	11.34	27036	27036			12.9

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.25	1.28	47.5		0.324	4.05	1.79	1056

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Starting model	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	THROUGHOUT	1GCL	1.25	46.29	27035	27035	1346	89.07	0.1419	0.1392	0.1914	RANDOM	20.9573

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]
-0.26		-0.23	0.3		-0.05

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	47.809
r_dihedral_angle_2_deg	34.515
r_sphericity_bonded	24.899
r_dihedral_angle_3_deg	14.124
r_rigid_bond_restr	7.558
r_dihedral_angle_4_deg	6.584
r_dihedral_angle_1_deg	4.389
r_angle_refined_deg	2.89
r_angle_other_deg	1.215
r_chiral_restr	0.135

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	47.809
r_dihedral_angle_2_deg	34.515
r_sphericity_bonded	24.899
r_dihedral_angle_3_deg	14.124
r_rigid_bond_restr	7.558
r_dihedral_angle_4_deg	6.584
r_dihedral_angle_1_deg	4.389
r_angle_refined_deg	2.89
r_angle_other_deg	1.215
r_chiral_restr	0.135
r_bond_refined_d	0.025
r_gen_planes_refined	0.009
r_bond_other_d	0.001
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	1024
Nucleic Acid Atoms
Solvent Atoms	73
Heterogen Atoms

Software

Software
Software Name	Purpose
REFMAC	refinement
PDB_EXTRACT	data extraction
EMBL	data collection
XDS	data reduction
XSCALE	data scaling
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.