Experiment: 1XQ6

X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	6.5	293	10 MG/ML PROTEIN, 28 PERCENT PEG 4K, 0.034 M SODIUM MALONATE, 0.10 M BISTRIS, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
2	VAPOR DIFFUSION, HANGING DROP	6.5	293	10 MG/ML PROTEIN, 24 PERCENT PEG 4K, 0.136 M SODIUM MALONATE, 0.10 M BISTRIS, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K

Crystal Data

Unit Cell
Length ( Å )	Angle ( ˚ )
a = 46.75	α = 90
b = 69.799	β = 96.01
c = 83.828	γ = 90

Symmetry
Space Group	P 1 21 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	MAR CCD 165 mm	bent cylindrical Si-mirror (Rh coating)	2004-08-09	M	SINGLE WAVELENGTH
2	1	x-ray	100	CCD	MAR CCD 165 mm	bent cylindrical Si-mirror (Rh coating)	2004-08-08	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 14-ID-B	0.9793	APS	14-ID-B
2	SYNCHROTRON	APS BEAMLINE 14-ID-B	0.9794, 0.9790, 0.9637	APS	14-ID-B

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	1.8	23.565	93.9	0.043	19.7	5.2		52253

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	87.3		0.693	2.67	5

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	THROUGHOUT	1.8	23.57	47341	2445	95.167	0.221	0.221	0.2183	0.2776	RANDOM	32.229

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]
-1.807		0.272	-0.278		2.141

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.077
r_dihedral_angle_3_deg	16.825
r_dihedral_angle_4_deg	15.454
r_dihedral_angle_1_deg	7.072
r_scangle_it	6.381
r_scbond_it	4.81
r_mcangle_it	2.864
r_angle_refined_deg	1.833
r_mcbond_it	1.808
r_nbtor_refined	0.31

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_2_deg	39.077
r_dihedral_angle_3_deg	16.825
r_dihedral_angle_4_deg	15.454
r_dihedral_angle_1_deg	7.072
r_scangle_it	6.381
r_scbond_it	4.81
r_mcangle_it	2.864
r_angle_refined_deg	1.833
r_mcbond_it	1.808
r_nbtor_refined	0.31
r_symmetry_vdw_refined	0.232
r_nbd_refined	0.219
r_xyhbond_nbd_refined	0.181
r_symmetry_hbond_refined	0.147
r_chiral_restr	0.132
r_bond_refined_d	0.02
r_gen_planes_refined	0.008

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	3814
Nucleic Acid Atoms
Solvent Atoms	400
Heterogen Atoms	96

Software

Software
Software Name	Purpose
DENZO	data reduction
SCALEPACK	data scaling
SOLVE	phasing
RESOLVE	phasing
REFMAC	refinement
ARP/wARP	model building

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.