2PGV

GTB C209A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	113
Detector technology	IMAGE PLATE
Collection date	2006-05-23
Detector	RIGAKU RAXIS IV
Spacegroup name	C 2 2 21
Unit cell lengths	52.500, 149.260, 78.430
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.760 - 1.790
R-factor	0.18731
Rwork	0.186
R-free	0.21254
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	GTB
RMSD bond length	0.015
RMSD bond angle	1.437
Data reduction software	d*TREK
Data scaling software	d*TREK (9.4SSI)
Phasing software	PHASER
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.760	19.760	1.850
High resolution limit [Å]	1.790	3.850	1.790
Rmerge	0.049	0.033	0.311
Number of reflections	27550
<I/σ(I)>	13.3	31.8	3.6
Completeness [%]	93.5	99	89.1
Redundancy	3.99	4.15	3.89

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	6.8 mgml-1 GTB, 70 mM N-(2-acetamido)-2-iminodiacetic acid (ADA), pH 7.5, 50 mM CH3COONa, pH 4.6, 40 mM NaCl, 5 8 mM MnCl2, 2.5% (v/v) 2-methyl-2,4-pentanediol (MPD), 5% (v/v) glycerol, 2% (w/v) PEG 4000 and 0.3 0.5 mM 3-chloro-Hg-2-methoxy-propylurea suspended over a 1 ml reservoir solution (50 mM ADA, pH 7.5, 10 mM MnCl2, 100 mM ammonium sulfate, 5% (v/v) MPD, 10% (v/v) glycerol and 8 10% (w/v) PEG 4000), VAPOR DIFFUSION, HANGING DROP, temperature 277K