Experiment: 3D59

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.6	293	PH 6.6, VAPOR DIFFUSION, HANGING DROP, temperature 293.0K, pH 6.60

Crystal Properties
Matthews coefficient	Solvent content
2.47	49.36

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 116.184	α = 90
b = 83.061	β = 115.09
c = 96.705	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	ADSC QUANTUM 315	ROSENBAUM-ROCK	2006-03-17	M	SINGLE WAVELENGTH
2	1	x-ray		CCD	ADSC QUANTUM 315	ROSENBAUM-ROCK	2006-08-12	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	NSLS BEAMLINE X29A	1.100	NSLS	X29A
2	SYNCHROTRON	APS BEAMLINE 19-ID	1.006, 1.009	APS	19-ID

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
1,2	1.5	50	96.4	0.057	19.19	3.6		127359		1

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)
	1.5	1.55	75.7		0.283	1.92	1.8

Refinement

Statistics
Diffraction ID	Structure Solution Method	Cross Validation method	Resolution (High)	Resolution (Low)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Factor (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MAD	FREE R	1.5	10	121158	6384	91.5	0.142	0.131	0.131	0.191	RANDOM

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]

Coordinate Error
Structure Solution Method	Refinement High Resolution	Refinement Low Resolution
38		6556.52

RMS Deviations
Key	Refinement Restraint Deviation
s_non_zero_chiral_vol	0.068
s_similar_adp_cmpnt	0.061
s_zero_chiral_vol	0.053
s_anti_bump_dis_restr	0.031
s_from_restr_planes	0.029
s_angle_d	0.027
s_bond_d	0.011
s_rigid_bond_adp_cmpnt	0.006
s_similar_dist
s_approx_iso_adps

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	6055
Nucleic Acid Atoms
Solvent Atoms	511
Heterogen Atoms	126

Software

Software
Software Name	Purpose
HKL2Map	model building
SOLVE	phasing
RESOLVE	model building
CCP4	model building
ARP/wARP	model building
SHELXL-97	refinement
ADSC	data collection
HKL-2000	data reduction
HKL-2000	data scaling
HKL2Map	phasing
RESOLVE	phasing
CCP4	phasing
SHELXL-97	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.