4O7S

SAICAR synthetase (Type-2) in complex with TMP/TDP

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2012-11-25
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	C 2 2 21
Unit cell lengths	43.890, 154.430, 78.100
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	42.250 - 2.240
R-factor	0.1977
Rwork	0.196
R-free	0.23640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3u55
RMSD bond length	0.008
RMSD bond angle	1.373
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC (5.7.0029)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	54.910	2.360
High resolution limit [Å]	2.240	2.240
Rmerge	0.057	0.215
Number of reflections	13215
<I/σ(I)>	29.3	10.8
Completeness [%]	100.0	100
Redundancy	8.8	8.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Microbatch Underoil	4.6	293	0.2M Ammonium Sulphate, 0.1M Sodium acetate trihydrate, 30% w/v PEG monomethyl ether 2000, pH 4.6, Microbatch Underoil, temperature 293K