1AI9

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	Other		MURINE DHFR

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.5		17-20 MG/ML C. ALBICANS DHFR IN 20 MM KMES, 1 MM DTT, 0.1 MM EDTA, 20% GLYERCOL, PH 7.5 WAS MIXED WITH AN EQUAL PART OF 26 - 34% PEG-3350, THE RESERVOIR SOLUTION.

Crystal Properties
Matthews coefficient	Solvent content
2.27	43

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	295	AREA DETECTOR	SIEMENS	MONOCHROMATOR	1987-05-06	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	ROTATING ANODE	ELLIOTT GX-21

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	1.83		90.3	0.0664	16.9	4.46		31520		2

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)
	1.83	1.95	83.5		0.3535	3.11	2.26

Statistics
Diffraction ID	Structure Solution Method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	Number Reflections (All)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Work	R-Free	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	MURINE DHFR	1.85	10	2	31520	28540		90	0.199

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]

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	32.4
p_staggered_tor	17.6
p_planar_tor	4.6
p_scangle_it	2.588
p_scbond_it	1.638
p_mcangle_it	1.51
p_mcbond_it	0.913
p_chiral_restr	0.294
p_singtor_nbd	0.172
p_multtor_nbd	0.161

RMS Deviations
Key	Refinement Restraint Deviation
p_transverse_tor	32.4
p_staggered_tor	17.6
p_planar_tor	4.6
p_scangle_it	2.588
p_scbond_it	1.638
p_mcangle_it	1.51
p_mcbond_it	0.913
p_chiral_restr	0.294
p_singtor_nbd	0.172
p_multtor_nbd	0.161
p_xyhbond_nbd	0.143
p_planar_d	0.04
p_angle_d	0.038
p_bond_d	0.025
p_plane_restr	0.022
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor