ISDA: 6RQA

X-RAY DIFFRACTION

Crystallization Details

Method	pH	Temprature	Details
X-RAY DIFFRACTION	5.9	289	His-tagged iminosuccinate reductase (10 mg/ml) in buffer containing 25 mM Tris-HCl (pH 8.0), 100 mM NaCl, 1 mM MgCl2, 0.1 mM DTT, 5 mM Tb-Xo4, and 5 mM NAD+ was mixed in a ratio of 1:1 with crystallization buffer containing 200 mM Mg(NO3)2 and 20% (w/v) PEG3350 (pH 5.9).

Unit Cell:

a: 50.386 Å b: 72.407 Å c: 164.266 Å α: 90.000° β: 90.000° γ: 90.000°

Symmetry:

Space Group: P 21 21 21

Crystal Properties:

Matthew's Coefficient: 2.20 Solvent Content: 44.19

Refinement Statistics

Diffraction ID	Structure Solution Method	Cross Validation Method	Resolution Limit (High)	Resolution Limit (Low)	Number of Reflections (Observed)	Number of Reflections (R-free)	Percent Reflections (Observed)	R-Work	R-Free	Mean Isotropic
X-RAY DIFFRACTION	MOLECULAR REPLACEMENT	FREE R-VALUE	2.56	29.40	20086	1998	99.92	0.1813	0.2250	52.24

Data Collection

Overall

Resolution Limit (High)	Resolution Limit (Low)	Percent Possible (Observed)	R Merge I (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
2.56	29.40	99.9	0.097	?	12.6	6.5	?	20152	?	?	46.69

Highest Resolution Shell

#	Resolution Limits (Low)	Resolution Limits (High)	Percent Possible (All)	Percent Possible (Observed)	R-Sym I (Observed)	Mean I Over Sigma (Observed)	Redundancy	Number Unique Reflections (All)
1	2.560	2.700	100.000	?	0.527	1.400	6.500	?

Diffraction

Diffraction experiment

Crystal ID	Scattering Type	Data Collection Temprature	Detector	Detector Type	Details	Collection Date	Monochromator	Protocol
1		100 K			?

Radiation Source

Source	Type	Wavelength List	Synchrotron Site	Beamline
SYNCHROTRON	PETRA III, EMBL c/o DESY BEAMLINE P13 (MX1)	0.97625	PETRA III, EMBL c/o DESY	P13 (MX1)

Software