5CQO

GTB mutant with mercury - E303D

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	113
Detector technology	IMAGE PLATE
Collection date	2011-11-01
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	C 2 2 21
Unit cell lengths	52.870, 149.550, 79.390
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	74.740 - 1.690
R-factor	0.1789
Rwork	0.177
R-free	0.20800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1lz0
RMSD bond length	0.014
RMSD bond angle	1.674
Data reduction software	CrystalClear
Data scaling software	d*TREK (9.4SSI)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0073)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	74.740	19.810	1.750
High resolution limit [Å]	1.690	3.630	1.690
Rmerge	0.041	0.031	0.232
Total number of observations	191704	21479	15119
Number of reflections	34359
<I/σ(I)>	19.3	42.6	5.3
Completeness [%]	96.4	99.4	93.1
Redundancy	5.54	5.71	4.64

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	10 ul drops with 6-8 mg/ml protein, 70 mM N-(2-acetamido)-2-iminodiacetic acid (ADA) pH 7.5, 50 mM, sodium acetate 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-chloromercuri-2-methoxypropylurea suspended over 1 ml of a resevoir 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