Experiment: 1Q8F

X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1MAS	PDB entry 1MAS

Crystallization

Crystalization Experiments
ID	Method	pH	Temperature	Details
1	VAPOR DIFFUSION, HANGING DROP	7	295	PEGMME 3350, methanol, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K

Crystal Properties
Matthews coefficient	Solvent content
2.32	47.02

Crystal Data

Unit Cell
Length ( ? )	Angle ( ? )
a = 44.808	�� = 112.95
b = 85.707	�� = 101.95
c = 90.678	�� = 85.92

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	ADSC QUANTUM 4	Mirror	2003-05-04	M	SINGLE WAVELENGTH

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE ID14-2	0.933	ESRF	ID14-2

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	1.7	81.6	91.5	0.046	9.5	2		122468	-3	-3	16.9

Highest Resolution Shell
ID #	Resolution (High)	Resolution (Low)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	1.7	1.79	63.8		0.221	3	1.9	12529

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 (All)	R-Factor (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	THROUGHOUT	PDB entry 1MAS	1.7	43.83	121220	121220	1247	91.53	0.1534	0.15348	0.15331	0.16989	RANDOM	15.208

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]
0.15	0.51	-0.28	-0.32	0.18	0.12

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.855
r_scangle_it	3.336
r_scbond_it	2.003
r_angle_refined_deg	1.307
r_mcangle_it	1.011
r_mcbond_it	0.566
r_symmetry_hbond_refined	0.201
r_nbd_refined	0.2
r_xyhbond_nbd_refined	0.14
r_symmetry_vdw_refined	0.132

RMS Deviations
Key	Refinement Restraint Deviation
r_dihedral_angle_1_deg	5.855
r_scangle_it	3.336
r_scbond_it	2.003
r_angle_refined_deg	1.307
r_mcangle_it	1.011
r_mcbond_it	0.566
r_symmetry_hbond_refined	0.201
r_nbd_refined	0.2
r_xyhbond_nbd_refined	0.14
r_symmetry_vdw_refined	0.132
r_chiral_restr	0.093
r_bond_refined_d	0.007
r_gen_planes_refined	0.005

Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen Atoms	Number
Protein Atoms	9260
Nucleic Acid Atoms
Solvent Atoms	1055
Heterogen Atoms	100

Software

Software
Software Name	Purpose
REFMAC	refinement
MOSFLM	data reduction
CCP4	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 R01GM157729.