Experiment: 1PPJ

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		6.7	277	PEG-3350, JEFFAMINE, GLYCEROL, CACODYLATE, HEXYLGLUCOSIDE , pH 6.7, VAPOR DIFFUSION, SITTING DROP, temperature 277K, pH 6.70

Crystal Properties
Matthews coefficient	Solvent content
2.74	54.7

Symmetry
Space Group	P 21 21 21

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	100	IMAGE PLATE	MARRESEARCH	SI(311)MONOCHROMATOR (HORIZONTAL)	2002-06-26	M	SINGLE WAVELENGTH
2	1	x-ray	100	CCD	ADSC QUANTUM 4	TOROIDAL FUCUSING MIRROR	2002-06-30	M	SINGLE WAVELENGTH
3	1	x-ray	100	CCD	ADSC QUANTUM 210	FLAT MIRROR(VERTICAL)	2002-10-06	M	SINGLE WAVELENGTH
4	1	x-ray	100	CCD	ADSC QUANTUM 210		2002-10-15	M	SINGLE WAVELENGTH

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
1,2,3,4	2.1	250	98.1	0.149	18.689	5.63		285923		-3	33.5

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)
1,2,3,4	2.1	2.15	94.3		0.879	2.819

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 ENTRIES 1BE3 2BCC	2.1	93.53	288448	285060	14181	97.7	0.224	0.224	0.26	RANDOM	50.2

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]
12.34			-3.71		-8.63

RMS Deviations
Key	Refinement Restraint Deviation
c_dihedral_angle_d	21.8
c_scangle_it	4.3
c_scbond_it	2.83
c_mcangle_it	2.7
c_mcbond_it	1.62
c_angle_deg	1.4
c_improper_angle_d	0.94
c_bond_d	0.006
c_bond_d_na
c_bond_d_prot

RMS Deviations
Key	Refinement Restraint Deviation
c_dihedral_angle_d	21.8
c_scangle_it	4.3
c_scbond_it	2.83
c_mcangle_it	2.7
c_mcbond_it	1.62
c_angle_deg	1.4
c_improper_angle_d	0.94
c_bond_d	0.006
c_bond_d_na
c_bond_d_prot
c_angle_d
c_angle_d_na
c_angle_d_prot
c_angle_deg_na
c_angle_deg_prot
c_dihedral_angle_d_na
c_dihedral_angle_d_prot
c_improper_angle_d_na
c_improper_angle_d_prot