2H3B

X-RAY DIFFRACTION

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		8.2	291	5 mg/ml Se-Met LM1467 with 10 mM added nicotinamide, reservoir solution containing 0.1 M Tris pH 8.2, 0.2 M MgSO4, and 14% PEG8000, and acetone in a 1:0.6:0.4 ratio in a total initial drop volume of 2 microliter., VAPOR DIFFUSION, HANGING DROP, temperature 291K, pH 8.20

Crystal Properties
Matthews coefficient	Solvent content
2.41	49.06

Symmetry
Space Group	P 1 21 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	200	CCD			2005-12-03	M	MAD

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	APS BEAMLINE 23-ID-D	0.9797,0.9796,1.0107	APS	23-ID-D

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	1.94	50	99.6	0.11	17.9	7.3		77921			12.4

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)
	1.94	2.01	96.3		0.392	3.6	5.6

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 (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MAD	THROUGHOUT	1.95	36.23	76595	3863	99.6	0.191	0.191	0.215	RANDOM	18.8

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]
4.51		-1.34	-1.19		-3.32

RMS Deviations
Key	Refinement Restraint Deviation
c_dihedral_angle_d	22.2
c_scangle_it	3.25
c_scbond_it	2.2
c_mcangle_it	1.81
c_angle_deg	1.24
c_mcbond_it	1.22
c_improper_angle_d	0.74
c_bond_d	0.005
c_bond_d_na
c_bond_d_prot

RMS Deviations
Key	Refinement Restraint Deviation
c_dihedral_angle_d	22.2
c_scangle_it	3.25
c_scbond_it	2.2
c_mcangle_it	1.81
c_angle_deg	1.24
c_mcbond_it	1.22
c_improper_angle_d	0.74
c_bond_d	0.005
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