Experiment: 1N8K

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1HLD	PDB ENTRY 1HLD

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7	277	MPD, pH 7.0, dialysis, temperature 277K, pH 7.00

Crystal Properties
Matthews coefficient	Solvent content
2.13	41.89

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 44.31	α = 91.94
b = 51.38	β = 102.97
c = 92.67	γ = 109.93

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	CCD	MARRESEARCH		2001-12-09	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 17-ID		APS	17-ID

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	1.13	20		0.058	32	2.2		218390

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R Merge I (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
	1.13	1.16	46.2		0.172	0.172	6.4

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	PDB ENTRY 1HLD	1.13	20	277740	218390	7813	81.52	0.14456	0.14375	0.16739	RANDOM	18.194

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]
0.03	-0.39	0.39	0.94	0.04	-1.06

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_bonded	7.728
r_sphericity_free	6.172
r_dihedral_angle_1_deg	6.037
r_scangle_it	5.376
r_scbond_it	3.593
r_mcangle_it	2.62
r_mcbond_it	1.75
r_angle_refined_deg	1.699
r_rigid_bond_restr	1.539
r_nbd_other	0.305

RMS Deviations
Key	Refinement Restraint Deviation
r_sphericity_bonded	7.728
r_sphericity_free	6.172
r_dihedral_angle_1_deg	6.037
r_scangle_it	5.376
r_scbond_it	3.593
r_mcangle_it	2.62
r_mcbond_it	1.75
r_angle_refined_deg	1.699
r_rigid_bond_restr	1.539
r_nbd_other	0.305
r_nbd_refined	0.212
r_symmetry_vdw_refined	0.183
r_symmetry_hbond_refined	0.154
r_nbtor_other	0.126
r_chiral_restr	0.109
r_bond_refined_d	0.015
r_gen_planes_refined	0.009

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	5605
Nucleic Acid Atoms
Solvent Atoms	717
Heterogen Atoms	102

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
AMoRE	phasing
REFMAC	refinement

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.