6L3W

Crystal structure of BphC, a halotolerant catechol dioxygenase

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2016-10-28
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	I 4 2 2
Unit cell lengths	98.640, 98.640, 158.560
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.190 - 2.600
R-factor	0.1965
Rwork	0.194
R-free	0.24770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1han
RMSD bond length	0.004
RMSD bond angle	0.880
Data reduction software	iMOSFLM (3.3.22)
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER (2.5.7)
Refinement software	REFMAC (5.8.0230)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	31.190	31.190	2.740
High resolution limit [Å]	2.600	8.220	2.600
Rmerge	0.141	0.039	0.509
Rmeas	0.157	0.073	0.044
Rpim	0.068	0.031	0.020
Number of reflections	12365	425	1772
<I/σ(I)>	10.4
Completeness [%]	99.8	95.9	99.7
Redundancy	5.3	4.8	5.3
CC(1/2)	0.991	0.998	0.831

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	291	0.1M sodium citrate pH 6.0, 2M NaCl