2IMD

Structure of SeMet 2-hydroxychromene-2-carboxylate isomerase (HCCA isomerase)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2004-07-07
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 2
Unit cell lengths	71.336, 76.051, 38.366
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.600
R-factor	0.18887
Rwork	0.187
R-free	0.22562
Structure solution method	SAD plus SIR
RMSD bond length	0.020
RMSD bond angle	1.901
Data reduction software	d*TREK
Data scaling software	d*TREK
Phasing software	SOLVE
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	27.000	1.550
High resolution limit [Å]	1.500	1.500
Rmerge	0.044	0.291
Number of reflections	34098
<I/σ(I)>		2.2
Completeness [%]	99.4
Redundancy	3.83	2.27

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	microbatch under oil	6.1	294	crystallization solution: 1.2M sodium dihydrogen phosphate, 0.8M potassium hydrogen phosphate,0.2M lithium sulfate, 0.1M CAPS pH 6.1. Protein and crystallization solutions were mixed 1:1., microbatch under oil, temperature 294K