2DZE

Crystal structure of histone chaperone Asf1 in complex with a C-terminus of histone H3

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, SITTING DROP	8	293	PEG6000, AS, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystal Properties
Matthews coefficient	Solvent content
3.02	59.33

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 40.155	α = 107.35
b = 52.13	β = 105.94
c = 60.654	γ = 93.95

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	120	CCD	RIGAKU JUPITER 210		2005-07-14	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	SPRING-8 BEAMLINE BL26B1	1.0	SPring-8	BL26B1

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	1.8	50	94.1	0.056		2.3	41187	38738		-3

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)
	1.8	1.86	91.4		0.191		2	3746

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 2CU9	1.8	50	39213	36782	1956	93.8	0.21514	0.21364	0.24352	RANDOM	27.12

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]
0.54	-0.27	-0.28	-0.69	-1.66	-1.03

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.388
r_scangle_it	5.304
r_scbond_it	3.253
r_mcangle_it	2.126
r_angle_refined_deg	1.75
r_mcbond_it	1.218
r_symmetry_vdw_refined	0.211
r_nbd_refined	0.205
r_chiral_restr	0.136
r_xyhbond_nbd_refined	0.134

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	6.388
r_scangle_it	5.304
r_scbond_it	3.253
r_mcangle_it	2.126
r_angle_refined_deg	1.75
r_mcbond_it	1.218
r_symmetry_vdw_refined	0.211
r_nbd_refined	0.205
r_chiral_restr	0.136
r_xyhbond_nbd_refined	0.134
r_symmetry_hbond_refined	0.115
r_bond_refined_d	0.022
r_gen_planes_refined	0.009

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	2619
Nucleic Acid Atoms
Solvent Atoms	219
Heterogen Atoms	20

Software

Software
Software Name	Purpose
REFMAC	refinement
BL26B1	data collection
HKL-2000	data reduction
SCALEPACK	data scaling
MOLREP	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.