1A27

X-RAY DIFFRACTION

Initial Refinement Model(s)
Type	Source	Accession Code	Details
experimental model	PDB	1FDT	PDB ENTRY 1FDT

Crystalization Experiments
ID	Method	pH	Temperature	Details
1		7.1		PROTEIN WAS CRYSTALLIZED FROM 12-16 % PEG4000, 100 MM HEPES PH 7.1, 0.5 MM ESTRADIOL, 200 MM NACL, 100MM MGCL2, 2.2 MM DECYL-BETA-D-MALTOSIDE; THEN SOAKED IN 30 % PEG 4000, 100 MM HEPES PH 7.1, 100 MM MGCL2, 0.5 MM ESTRADIOL, 1 MM NADP+

Crystal Properties
Matthews coefficient	Solvent content
2.13	42

Symmetry
Space Group	C 1 2 1

Diffraction Experiment
ID #	Crystal ID	Scattering Type	Data Collection Temperature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1	1	x-ray	130	CCD	ESRF	MIRRORS	1996-02-01	M

Radiation Source
ID #	Source	Type	Wavelength List	Synchrotron Site	Beamline
1	SYNCHROTRON	ESRF BEAMLINE BM02		ESRF	BM02

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	1.9	40	70.6	0.034		2.83		15988

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	1.9	2	34.5		0.162		1.12

Statistics
Diffraction ID	Structure Solution Method	Starting model	Resolution (High)	Resolution (Low)	Cut-off Sigma (F)	Number Reflections (Observed)	Number Reflections (R-Free)	Percent Reflections (Observed)	R-Work	R-Free	R-Free Selection Details	Mean Isotropic B
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	PDB ENTRY 1FDT	1.9	10	2	15081	805		0.21	0.261	RANDOM	32.83

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_scangle_it	4.008
p_scbond_it	2.625
p_mcangle_it	2.309
p_mcbond_it	1.459
p_chiral_restr	0.194
p_planar_d	0.038
p_angle_d	0.03
p_plane_restr	0.015
p_bond_d	0.014
p_angle_deg

RMS Deviations
Key	Refinement Restraint Deviation
p_scangle_it	4.008
p_scbond_it	2.625
p_mcangle_it	2.309
p_mcbond_it	1.459
p_chiral_restr	0.194
p_planar_d	0.038
p_angle_d	0.03
p_plane_restr	0.015
p_bond_d	0.014
p_angle_deg
p_hb_or_metal_coord
p_singtor_nbd
p_multtor_nbd
p_xhyhbond_nbd
p_xyhbond_nbd
p_planar_tor
p_staggered_tor
p_orthonormal_tor
p_transverse_tor
p_special_tor