Experiment: 4LAN

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	4HK5

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	sitting drop	5.6	289	30% polyethylene glycol 4000, 0.2M NH4Ac, 0.1M sodium citrate, pH 5.6, sitting drop, temperature 289K

Crystal Properties
Matthews coefficient	Solvent content
2.56	52.01

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 144.92	α = 90
b = 56.44	β = 105.41
c = 105.704	γ = 90

Symmetry
Space Group	C 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	RAYONIX MX225HE		2013-03-26	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SSRF BEAMLINE BL17U	0.9789	SSRF	BL17U

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	1.75	50	98.8	0.057	20.5	3.8		82427

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	1.75	1.81	98.1		0.297		3.5	8171

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	4HK5	1.75	36.32	82297	4097	98.69	0.1568	0.1556	0.1794	RANDOM	31.1216

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]
-1.44		0.06	2.92		-1.3

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	33.684
r_dihedral_angle_2_deg	33.363
r_dihedral_angle_4_deg	14.892
r_dihedral_angle_3_deg	13.944
r_sphericity_bonded	9.499
r_dihedral_angle_1_deg	4.947
r_rigid_bond_restr	3.426
r_angle_other_deg	1.511
r_angle_refined_deg	0.987
r_chiral_restr	0.056

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_free	33.684
r_dihedral_angle_2_deg	33.363
r_dihedral_angle_4_deg	14.892
r_dihedral_angle_3_deg	13.944
r_sphericity_bonded	9.499
r_dihedral_angle_1_deg	4.947
r_rigid_bond_restr	3.426
r_angle_other_deg	1.511
r_angle_refined_deg	0.987
r_chiral_restr	0.056
r_bond_refined_d	0.004
r_gen_planes_refined	0.003
r_bond_other_d	0.001
r_gen_planes_other	0.001

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	5633
Nucleic Acid Atoms
Solvent Atoms	589
Heterogen Atoms	2

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
REFMAC	refinement
PDB_EXTRACT	data extraction
HKL-2000	data collection
HKL-2000	data reduction
HKL-2000	data scaling
PHENIX	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 R01GM157729.